(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

C19H32N2O — CID 123497136

IUPAC(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
SMILESC[C@]12CC[C@H](O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NN)CC[C@@H]12
InChIInChI=1S/C19H32N2O/c1-18-9-7-13(22)11-12(18)3-4-14-15-5-6-17(21-20)19(15,2)10-8-16(14)18/h12-16,22H,3-11,20H2,1-2H3/t12?,13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyJMBJWQVSQZGGFA-QRIARFFBSA-N
MW304.48 g/mol
LogP3.70
Rot. Bonds

About (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

(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 (PubChem CID 123497136) has the molecular formula C19H32N2O and a molecular weight of 304.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123497136
Molecular FormulaC19H32N2O
Molecular Weight304.48 g/mol
Exact Mass304.25
IUPAC Name(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
SMILESC[C@]12CC[C@H](O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NN)CC[C@@H]12
InChIInChI=1S/C19H32N2O/c1-18-9-7-13(22)11-12(18)3-4-14-15-5-6-17(21-20)19(15,2)10-8-16(14)18/h12-16,22H,3-11,20H2,1-2H3/t12?,13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyJMBJWQVSQZGGFA-QRIARFFBSA-N
XLogP3.70
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
acetylene;ethane;(17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166083324
[(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
(3R,5R,10R,13R)-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 164643675
(3R,5S,8R,9S,10R,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-one
CID 25322973
(3R,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 2825511
(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
(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,5R,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-one
CID 129371050
(Z)-[(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 125028783
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H](O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NN)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is JMBJWQVSQZGGFA-QRIARFFBSA-N. The full InChI is InChI=1S/C19H32N2O/c1-18-9-7-13(22)11-12(18)3-4-14-15-5-6-17(21-20)19(15,2)10-8-16(14)18/h12-16,22H,3-11,20H2,1-2H3/t12?,13-,14-,15-,16-,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 304.48 g/mol, XLogP of 3.70, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123497136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).