(8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one

C21H29NO2 — CID 10758610

IUPAC(8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC/C(=N\O)C1CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H29NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h7,12,16-17,19,24H,4-6,8-11H2,1-3H3/b22-13+/t16-,17?,19-,20-,21+/m0/s1
InChIKeyGOGLZRYDKQPFSD-IGFIXMLMSA-N
MW327.47 g/mol
LogP4.90
Rot. Bonds1

About (8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10758610) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID10758610
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC/C(=N\O)C1CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H29NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h7,12,16-17,19,24H,4-6,8-11H2,1-3H3/b22-13+/t16-,17?,19-,20-,21+/m0/s1
InChIKeyGOGLZRYDKQPFSD-IGFIXMLMSA-N
XLogP4.90
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal
CID 154391446
(8R,9S,10R,13R)-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 7158347
acetic acid;(8R,9S,10R,13S,14S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 129057068
(8S,9S,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 126756192
(8R,9S,10R,17S)-17-(hydroxymethyl)-10,17-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171379805
(8R,9S,10R)-17-(hydroxymethyl)-10,17-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171379801
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] acetate
CID 70695056
(8R,9S,10R,13S,14R)-14-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7158310
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 10758610) is (8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one is C/C(=N\O)C1CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GOGLZRYDKQPFSD-IGFIXMLMSA-N. The full InChI is InChI=1S/C21H29NO2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h7,12,16-17,19,24H,4-6,8-11H2,1-3H3/b22-13+/t16-,17?,19-,20-,21+/m0/s1.
What are the key properties of (8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 327.47 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10758610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).