(5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C24H38N2O3 — CID 173128870

IUPAC(5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@@H]1C[C@@]2(O)CC(=NO[C@H]3CCNC3)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C24H38N2O3/c1-15-12-24(28)13-16(26-29-17-8-11-25-14-17)6-10-23(24,3)19-7-9-22(2)18(21(15)19)4-5-20(22)27/h15,17-19,21,25,28H,4-14H2,1-3H3/t15-,17+,18+,19+,21+,22+,23-,24-/m1/s1
InChIKeyBTAWUABTBIACCZ-VGBQARCCSA-N
MW402.58 g/mol
LogP3.69
Rot. Bonds2

About (5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 173128870) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is (5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID173128870
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name(5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@@H]1C[C@@]2(O)CC(=NO[C@H]3CCNC3)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C24H38N2O3/c1-15-12-24(28)13-16(26-29-17-8-11-25-14-17)6-10-23(24,3)19-7-9-22(2)18(21(15)19)4-5-20(22)27/h15,17-19,21,25,28H,4-14H2,1-3H3/t15-,17+,18+,19+,21+,22+,23-,24-/m1/s1
InChIKeyBTAWUABTBIACCZ-VGBQARCCSA-N
XLogP3.69
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87654522
(3E,5R,6E,8R,9S,10R,13S,14S)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87653365
(3E,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87653982
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128932
(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)-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,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
(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
(3aS,3bR,7E,9aR,9bS,11aS)-9a,11a-dimethyl-7-[(3R)-pyrrolidin-3-yl]oxyimino-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1,4-dione
CID 87200764
(8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128805
[(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 56650922

Frequently Asked Questions

What is the IUPAC name of (5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 173128870) is (5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@@H]1C[C@@]2(O)CC(=NO[C@H]3CCNC3)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of (5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is BTAWUABTBIACCZ-VGBQARCCSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-15-12-24(28)13-16(26-29-17-8-11-25-14-17)6-10-23(24,3)19-7-9-22(2)18(21(15)19)4-5-20(22)27/h15,17-19,21,25,28H,4-14H2,1-3H3/t15-,17+,18+,19+,21+,22+,23-,24-/m1/s1.
What are the key properties of (5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 402.58 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 173128870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).