(3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H41N3O — CID 174140038

IUPAC(3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](C/N=C/C=NN)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C24H41N3O/c1-16(15-26-12-13-27-25)21-6-7-22-20-5-4-17-14-23(2,28)10-8-18(17)19(20)9-11-24(21,22)3/h12-13,16-22,28H,4-11,14-15,25H2,1-3H3/b26-12+,27-13?/t16-,17-,18-,19+,20+,21+,22-,23+,24+/m0/s1
InChIKeyPPTZJXRHJPABMD-WRICQIMESA-N
MW387.61 g/mol
LogP4.66
Rot. Bonds4

About (3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 174140038) has the molecular formula C24H41N3O and a molecular weight of 387.61 g/mol. Its IUPAC name is (3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID174140038
Molecular FormulaC24H41N3O
Molecular Weight387.61 g/mol
Exact Mass387.32
IUPAC Name(3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](C/N=C/C=NN)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C24H41N3O/c1-16(15-26-12-13-27-25)21-6-7-22-20-5-4-17-14-23(2,28)10-8-18(17)19(20)9-11-24(21,22)3/h12-13,16-22,28H,4-11,14-15,25H2,1-3H3/b26-12+,27-13?/t16-,17-,18-,19+,20+,21+,22-,23+,24+/m0/s1
InChIKeyPPTZJXRHJPABMD-WRICQIMESA-N
XLogP4.66
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze (3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
(3R,5S,8R,9R,10S,13S,14S,17R)-3,13-dimethyl-17-[(2R)-1-(triazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146628576
methyl (4R)-4-[(3S,5S,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 139401253
(3R,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-17-[(2R)-1-(5-methylpyrazin-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659495
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 153422632
2-bromo-1-[(3R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 147631319
2-bromo-1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158242975
(3R,5R,8R,9R,13S,14S,17S)-17-(hydroxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163555255
(3R,8R,9R,10S,13S,14S,17S)-17-(hydroxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146297452
(3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163383690
(3R,5R,8R,9R,10S,13S,14S,17S)-17-(4-butoxy-1-hydroxybutyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168794300
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 174140038) is (3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@H](C/N=C/C=NN)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is PPTZJXRHJPABMD-WRICQIMESA-N. The full InChI is InChI=1S/C24H41N3O/c1-16(15-26-12-13-27-25)21-6-7-22-20-5-4-17-14-23(2,28)10-8-18(17)19(20)9-11-24(21,22)3/h12-13,16-22,28H,4-11,14-15,25H2,1-3H3/b26-12+,27-13?/t16-,17-,18-,19+,20+,21+,22-,23+,24+/m0/s1.
What are the key properties of (3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 387.61 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9R,10S,13S,14S,17R)-17-[(2R)-1-(2-hydrazinylideneethylideneamino)propan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 174140038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).