(3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol

C23H38N2O3 — CID 87655883

IUPAC(3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](C[C@H](O)C4C/C(=N/O[C@@H]5CCNC5)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C23H38N2O3/c1-22-8-5-14(25-28-15-7-10-24-13-15)11-19(22)20(26)12-16-17-3-4-21(27)23(17,2)9-6-18(16)22/h15-21,24,26-27H,3-13H2,1-2H3/b25-14+/t15-,16+,17+,18+,19?,20+,21+,22-,23+/m1/s1
InChIKeyVMNIZZOYCUPQCG-MDYCMYRQSA-N
MW390.57 g/mol
LogP3.10
Rot. Bonds2

About (3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol

(3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol (PubChem CID 87655883) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is (3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol.

Molecular Properties

Compound Name(3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol
PubChem CID87655883
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name(3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](C[C@H](O)C4C/C(=N/O[C@@H]5CCNC5)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C23H38N2O3/c1-22-8-5-14(25-28-15-7-10-24-13-15)11-19(22)20(26)12-16-17-3-4-21(27)23(17,2)9-6-18(16)22/h15-21,24,26-27H,3-13H2,1-2H3/b25-14+/t15-,16+,17+,18+,19?,20+,21+,22-,23+/m1/s1
InChIKeyVMNIZZOYCUPQCG-MDYCMYRQSA-N
XLogP3.10
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.10
H-Bond Donors ≤ 53
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 (3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol;hydrochloride
CID 173129127
(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
(3Z,5S,6S,10R,13S,17S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol
CID 59890136
(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,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
(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 140542557
(8R,9R,10R,13S,14S)-10,13-dimethyl-3-(pyrrolidin-3-yloxyamino)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol
CID 90992246
(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
(3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 87120615
(5S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154369286
(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

Frequently Asked Questions

What is the IUPAC name of (3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol?
The IUPAC name of (3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol (CID 87655883) is (3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol.
What is the SMILES notation for (3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol?
The canonical SMILES for (3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol is C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4C/C(=N/O[C@@H]5CCNC5)CC[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol?
The InChIKey is VMNIZZOYCUPQCG-MDYCMYRQSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-22-8-5-14(25-28-15-7-10-24-13-15)11-19(22)20(26)12-16-17-3-4-21(27)23(17,2)9-6-18(16)22/h15-21,24,26-27H,3-13H2,1-2H3/b25-14+/t15-,16+,17+,18+,19?,20+,21+,22-,23+/m1/s1.
What are the key properties of (3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol?
(3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol has a molecular weight of 390.57 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol is sourced from PubChem (CID 87655883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).