(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

C24H38N2O4 — CID 87653113

IUPAC(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
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
InChIInChI=1S/C24H38N2O4/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/b26-14+/t15-,16+,17-,18-,19?,21-,22+,23+,24-/m0/s1
InChIKeyBKQCMIREVJJUDR-GJSIFLGESA-N
MW418.58 g/mol
LogP2.52
Rot. Bonds3

About (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

(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 (PubChem CID 87653113) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87653113
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name(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
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
InChIInChI=1S/C24H38N2O4/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/b26-14+/t15-,16+,17-,18-,19?,21-,22+,23+,24-/m0/s1
InChIKeyBKQCMIREVJJUDR-GJSIFLGESA-N
XLogP2.52
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.52
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-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(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)-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
(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
(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
(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-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
(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
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,6S,10R,13S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-(2-piperidin-4-ylethylidene)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 167303420
(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

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-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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.
What is the InChIKey of (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?
The InChIKey is BKQCMIREVJJUDR-GJSIFLGESA-N. The full InChI is InChI=1S/C24H38N2O4/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/b26-14+/t15-,16+,17-,18-,19?,21-,22+,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.58 g/mol, XLogP of 2.52, 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-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 87653113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).