Metabolite 8'-hydroxy-dihydroergocristine

Name

8'-hydroxy-dihydroergocristine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

P4G0O1T30U

CAS number

Not Available

Weight

Average: 627.742
Monoisotopic: 627.30568406

Chemical Formula

C₃₅H₄₁N₅O₆

InChI Key

QORNDGVFMWOSBU-IWYULNNPSA-N

InChI

InChI=1S/C35H41N5O6/c1-19(2)34(37-31(42)22-15-24-23-10-7-11-25-30(23)21(17-36-25)16-26(24)38(3)18-22)33(44)40-27(14-20-8-5-4-6-9-20)32(43)39-28(12-13-29(39)41)35(40,45)46-34/h4-11,17,19,22,24,26-29,36,41,45H,12-16,18H2,1-3H3,(H,37,42)/t22-,24-,26-,27+,28+,29?,34-,35+/m1/s1

IUPAC Name

(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2,10-dihydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboximidic acid

SMILES

[H][C@@]12CCC(O)N1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@@](O[C@@]21O)(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1)C(C)C

Reactions

Dihydroergocristine

8'-hydroxy-dihydroergocristine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000009000-1719de62d6abc22e6c83
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-0019005000-3a359d6a558a2650329d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-0049027000-1189d931c3889067631c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0039004000-f21e76be328ec82da34d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-0091011000-aa4671419068b5dbb151
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ldl-1191010000-d23ae4f9c697becafabd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	226.6296	predicted	DeepCCS 1.0 (2019)
[M+H]+	228.44983	predicted	DeepCCS 1.0 (2019)
[M+Na]+	234.6273	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52084082

Predicted Properties

Property	Value	Source
Water Solubility	0.124 mg/mL	ALOGPS
logP	2.51	ALOGPS
logP	1.56	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.7	Chemaxon
pKa (Strongest Basic)	8.68	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	141.93 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	169.94 m³·mol^-1	Chemaxon
Polarizability	68.62 Å³	Chemaxon
Number of Rings	8	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 8'-hydroxy-dihydroergocristine

Structure for 8'-hydroxy-dihydroergocristine

Collision Cross Sections (CCS)