Metabolite 17α,21-dihydroxy-pregnan-1,4,6-trien-3,11,30-trione (M-XVII)

Name

17α,21-dihydroxy-pregnan-1,4,6-trien-3,11,30-trione (M-XVII)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 356.418
Monoisotopic: 356.162373873

Chemical Formula

C₂₁H₂₄O₅

InChI Key

GEGKXSCVRMKKIM-ZPOLXVRWSA-N

InChI

InChI=1S/C21H24O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-15,18,22,26H,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

IUPAC Name

(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

SMILES

[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059i-0009000000-9360b44011a675874255
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-247aa87e06ce4066fdd9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059i-0779000000-008c88a9bc234b62dc9f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1029000000-c7f11d3277d22a5f5196
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0956000000-d3cff896448187d509e7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0942000000-8df91d2dc161c594281c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.61653	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.51193	predicted	DeepCCS 1.0 (2019)
[M+Na]+	192.3379	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 18507507

Predicted Properties

Property	Value	Source
Water Solubility	0.0648 mg/mL	ALOGPS
logP	1.59	ALOGPS
logP	1.3	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.58	Chemaxon
pKa (Strongest Basic)	-3.3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	91.67 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	98.68 m³·mol^-1	Chemaxon
Polarizability	37.48 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 17α,21-dihydroxy-pregnan-1,4,6-trien-3,11,30-trione (M-XVII)

Structure for 17α,21-dihydroxy-pregnan-1,4,6-trien-3,11,30-trione (M-XVII)

Collision Cross Sections (CCS)