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

C20H31NO2 — CID 123938451

IUPAC(8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCON=C1CC2CCCC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C20H31NO2/c1-19-10-5-4-6-13(19)12-16(21-23-3)18-14-7-8-17(22)20(14,2)11-9-15(18)19/h13-15,18H,4-12H2,1-3H3/t13?,14-,15-,18-,19-,20-/m0/s1
InChIKeyWTURGPWTYUZMTL-ZRKWBTFWSA-N
MW317.47 g/mol
LogP4.60
Rot. Bonds1

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

(8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 123938451) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID123938451
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCON=C1CC2CCCC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C20H31NO2/c1-19-10-5-4-6-13(19)12-16(21-23-3)18-14-7-8-17(22)20(14,2)11-9-15(18)19/h13-15,18H,4-12H2,1-3H3/t13?,14-,15-,18-,19-,20-/m0/s1
InChIKeyWTURGPWTYUZMTL-ZRKWBTFWSA-N
XLogP4.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(8R,9S,10S,13S,14S)-2-methoxyimino-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 87436678
(5R,8R,9R,10S,13S,14R)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 11868604
N-[(5R,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]hydroxylamine
CID 154432097
(1S,2S,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-15-one;hydrochloride
CID 24878009
(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
(1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione
CID 24878012
(8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;hydrochloride
CID 87654750
(7R,8R,9S,10S,13S,14S)-7-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69008524
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 123938451) is (8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CON=C1CC2CCCC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of (8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is WTURGPWTYUZMTL-ZRKWBTFWSA-N. The full InChI is InChI=1S/C20H31NO2/c1-19-10-5-4-6-13(19)12-16(21-23-3)18-14-7-8-17(22)20(14,2)11-9-15(18)19/h13-15,18H,4-12H2,1-3H3/t13?,14-,15-,18-,19-,20-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 317.47 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-7-methoxyimino-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123938451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).