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

C21H27NO2 — CID 71449076

IUPAC(8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
SMILESC/C(=N/O)C1=CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H27NO2/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/h6-7,12,16,19,24H,4-5,8-11H2,1-3H3/b22-13-/t16-,19-,20-,21+/m0/s1
InChIKeyGCZNCFBHXOGSAA-BWMHIPIRSA-N
MW325.45 g/mol
LogP4.82
Rot. Bonds1

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

(8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 71449076) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID71449076
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
SMILESC/C(=N/O)C1=CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H27NO2/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/h6-7,12,16,19,24H,4-5,8-11H2,1-3H3/b22-13-/t16-,19-,20-,21+/m0/s1
InChIKeyGCZNCFBHXOGSAA-BWMHIPIRSA-N
XLogP4.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 9996560
17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 19781443
(17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 44356163
17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 44356316
17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 44356348
17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
CID 44356624
(1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one
CID 162650175
(1R,4S,9S,10R,13S,14E)-14-hydroxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one
CID 162667244
progesterone-20-(O-methyloxime)
CID 9577162
Progesterone 20-oxime
CID 12019760
(3E)-Pregn-4-ene-3,20-dione 3-oxime
CID 44217130
[(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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one (CID 71449076) is (8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one is C/C(=N/O)C1=CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GCZNCFBHXOGSAA-BWMHIPIRSA-N. The full InChI is InChI=1S/C21H27NO2/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/h6-7,12,16,19,24H,4-5,8-11H2,1-3H3/b22-13-/t16-,19-,20-,21+/m0/s1.
What are the key properties of (8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 325.45 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 71449076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).