(3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

C29H44N2O — CID 10670593

IUPAC(3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)(C)c1ccc(N/N=C2\CC[C@H]3[C@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C29H44N2O/c1-27(2,3)19-6-9-21(10-7-19)30-31-26-13-12-24-23-11-8-20-18-22(32)14-16-28(20,4)25(23)15-17-29(24,26)5/h6-7,9-10,20,22-25,30,32H,8,11-18H2,1-5H3/b31-26+/t20?,22-,23-,24+,25+,28+,29+/m1/s1
InChIKeyORIOYEIPCVHRRZ-CCPJNKITSA-N
MW436.68 g/mol
LogP7.16
Rot. Bonds2

About (3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 10670593) has the molecular formula C29H44N2O and a molecular weight of 436.68 g/mol. Its IUPAC name is (3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID10670593
Molecular FormulaC29H44N2O
Molecular Weight436.68 g/mol
Exact Mass436.35
IUPAC Name(3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)(C)c1ccc(N/N=C2\CC[C@H]3[C@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C29H44N2O/c1-27(2,3)19-6-9-21(10-7-19)30-31-26-13-12-24-23-11-8-20-18-22(32)14-16-28(20,4)25(23)15-17-29(24,26)5/h6-7,9-10,20,22-25,30,32H,8,11-18H2,1-5H3/b31-26+/t20?,22-,23-,24+,25+,28+,29+/m1/s1
InChIKeyORIOYEIPCVHRRZ-CCPJNKITSA-N
XLogP7.16
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S,8S,9R,10S,13S,14S,17E)-17-[(Z)-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 99572414
N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 11903109
N-[(Z)-[(5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 134089888
N-[(Z)-[(3R,5S,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 124766428
[(E)-[(3R,5S,8S,9S,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 172972320
[(3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)amino]urea
CID 3733301
(3S,8R,9S,10S,13S,14S)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123497136
(3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 20845943
N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
CID 99565584
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 10670593) is (3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC(C)(C)c1ccc(N/N=C2\CC[C@H]3[C@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of (3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is ORIOYEIPCVHRRZ-CCPJNKITSA-N. The full InChI is InChI=1S/C29H44N2O/c1-27(2,3)19-6-9-21(10-7-19)30-31-26-13-12-24-23-11-8-20-18-22(32)14-16-28(20,4)25(23)15-17-29(24,26)5/h6-7,9-10,20,22-25,30,32H,8,11-18H2,1-5H3/b31-26+/t20?,22-,23-,24+,25+,28+,29+/m1/s1.
What are the key properties of (3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 436.68 g/mol, XLogP of 7.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 10670593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).