(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride

C24H39ClN2O4 — CID 87654281

IUPAC(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
SMILESC[C@]12CC/C(=N\O[C@@H]3CCNC3)CC1[C@@H](CO)[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C24H38N2O4.ClH/c1-23-8-5-14(26-30-15-7-10-25-12-15)11-19(23)16(13-27)22(29)21-17-3-4-20(28)24(17,2)9-6-18(21)23;/h15-19,21-22,25,27,29H,3-13H2,1-2H3;1H/b26-14+;/t15-,16-,17+,18+,19?,21+,22-,23-,24+;/m1./s1
InChIKeyIZXAPMMAYQVIFV-VMNHCGNFSA-N
MW455.04 g/mol
LogP2.94
Rot. Bonds3

About (3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride

(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride (PubChem CID 87654281) has the molecular formula C24H39ClN2O4 and a molecular weight of 455.04 g/mol. Its IUPAC name is (3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride.

Molecular Properties

Compound Name(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
PubChem CID87654281
Molecular FormulaC24H39ClN2O4
Molecular Weight455.04 g/mol
Exact Mass454.26
IUPAC Name(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
SMILESC[C@]12CC/C(=N\O[C@@H]3CCNC3)CC1[C@@H](CO)[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C24H38N2O4.ClH/c1-23-8-5-14(26-30-15-7-10-25-12-15)11-19(23)16(13-27)22(29)21-17-3-4-20(28)24(17,2)9-6-18(21)23;/h15-19,21-22,25,27,29H,3-13H2,1-2H3;1H/b26-14+;/t15-,16-,17+,18+,19?,21+,22-,23-,24+;/m1./s1
InChIKeyIZXAPMMAYQVIFV-VMNHCGNFSA-N
XLogP2.94
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.04
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride with MolForge

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Related Compounds

(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87653113
(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87654044
(3E,6S,7S,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87655059
(3E,6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87654032
(3E,5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 24948930
(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709852
(3Z,6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709851
(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 140562244
N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride
CID 89387751
(3E,5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 24951330
(7R,8R,9S,10S,13S,14S)-7-(methoxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123389280
(3E,5R,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide;hydrochloride
CID 46906373

Frequently Asked Questions

What is the IUPAC name of (3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride?
The IUPAC name of (3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride (CID 87654281) is (3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride.
What is the SMILES notation for (3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride?
The canonical SMILES for (3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride is C[C@]12CC/C(=N\O[C@@H]3CCNC3)CC1[C@@H](CO)[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl.
What is the InChIKey of (3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride?
The InChIKey is IZXAPMMAYQVIFV-VMNHCGNFSA-N. The full InChI is InChI=1S/C24H38N2O4.ClH/c1-23-8-5-14(26-30-15-7-10-25-12-15)11-19(23)16(13-27)22(29)21-17-3-4-20(28)24(17,2)9-6-18(21)23;/h15-19,21-22,25,27,29H,3-13H2,1-2H3;1H/b26-14+;/t15-,16-,17+,18+,19?,21+,22-,23-,24+;/m1./s1.
What are the key properties of (3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride?
(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride has a molecular weight of 455.04 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride is sourced from PubChem (CID 87654281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).