3D structure for (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid (DB06903)

46937034
  -OEChem-10051720523D

39 41  0     1  0  0  0  0  0999 V2000
   -3.5254    0.0825    1.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    1.7858   -0.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -0.4685    0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4628    0.5950   -1.0974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9218   -0.5864    0.6084 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5216    0.1491    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -1.8881   -0.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4726    1.0360    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    1.6637   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.9793    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -2.4421   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520    0.5111   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    1.1440   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453   -2.8234    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    0.2309   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    2.1074    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    0.8822    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    0.1570   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -0.4520    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -0.5826    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.7792    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.8446   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    2.5717   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    1.9655   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -2.6533    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -2.0052   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268   -2.0071   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -3.5306   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    1.9602   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -3.8473    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -2.5171    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -2.8457    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -0.4743   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    0.8967   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -0.3359    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    2.7878    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    2.7136    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    1.6506    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542    0.3080    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 39  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06903

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DCFDRCCHOOORSB-JOXOIDLHSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(C)CC[C@]2([H])C(=C[C@@]3([H])CC(C)(C)C[C@@]123)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1

> <INCHI_KEY>
DCFDRCCHOOORSB-JOXOIDLHSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944244926536975

> <JCHEM_AVERAGE_POLARIZABILITY>
26.70955215803525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,8R)-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.292850785333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748712579950295

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.41159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid (DB06903)

Structure for (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid (DB06903)