(3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

C26H35NO — CID 122190080

IUPAC(3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/Cc3ccccc3)CC[C@@H]12
InChIInChI=1S/C26H35NO/c1-25-14-12-20(28)16-19(25)8-9-21-22-10-11-24(26(22,2)15-13-23(21)25)27-17-18-6-4-3-5-7-18/h3-8,20-23,28H,9-17H2,1-2H3/b27-24+/t20-,21-,22-,23-,25-,26-/m0/s1
InChIKeyDFFBYMNUZRTRCJ-JQTVUZLVSA-N
MW377.57 g/mol
LogP5.95
Rot. Bonds2

About (3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 122190080) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID122190080
Molecular FormulaC26H35NO
Molecular Weight377.57 g/mol
Exact Mass377.27
IUPAC Name(3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/Cc3ccccc3)CC[C@@H]12
InChIInChI=1S/C26H35NO/c1-25-14-12-20(28)16-19(25)8-9-21-22-10-11-24(26(22,2)15-13-23(21)25)27-17-18-6-4-3-5-7-18/h3-8,20-23,28H,9-17H2,1-2H3/b27-24+/t20-,21-,22-,23-,25-,26-/m0/s1
InChIKeyDFFBYMNUZRTRCJ-JQTVUZLVSA-N
XLogP5.95
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46942558
17-[1-(benzylamino)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44265386
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 122190078
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 122190079
(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6,9,13-trimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-ol
CID 171355466
20-(2-Phenylethyl)imino-pregn-5-en-3beta-ol
CID 129883586
17-[(4-Fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 3566253
(3S,8S,9R,10R,13S,14R,17Z)-17-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 7238024
(3S,8S,9S,10R,13S,14R,17Z)-17-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 7238026
(3S,8R,9S,10R,13S,14R,17Z)-17-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 7238031
(3S,8S,9R,10R,13R,14R,17Z)-17-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 7345272
(17E)-17-[(2E)-(4-fluorobenzylidene)hydrazinylidene]androst-5-en-3-ol
CID 9626037

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 122190080) is (3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/Cc3ccccc3)CC[C@@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is DFFBYMNUZRTRCJ-JQTVUZLVSA-N. The full InChI is InChI=1S/C26H35NO/c1-25-14-12-20(28)16-19(25)8-9-21-22-10-11-24(26(22,2)15-13-23(21)25)27-17-18-6-4-3-5-7-18/h3-8,20-23,28H,9-17H2,1-2H3/b27-24+/t20-,21-,22-,23-,25-,26-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 377.57 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-17-benzylimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 122190080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).