(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C21H29NO2 — CID 57006860

IUPAC(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)CC[C@]2(C)C3=CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CCC12
InChIInChI=1S/C21H29NO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h8,13-15,17,22H,4-7,9-11H2,1-3H3/b22-19-/t13-,14+,15-,17?,20+,21+/m0/s1
InChIKeyCOKJTNPZQPOFEB-QXNOESFKSA-N
MW327.47 g/mol
LogP4.35
Rot. Bonds1

About (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57006860) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57006860
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)CC[C@]2(C)C3=CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CCC12
InChIInChI=1S/C21H29NO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h8,13-15,17,22H,4-7,9-11H2,1-3H3/b22-19-/t13-,14+,15-,17?,20+,21+/m0/s1
InChIKeyCOKJTNPZQPOFEB-QXNOESFKSA-N
XLogP4.35
TPSA57.99 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 ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[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
(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
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
3-hydroxyimino-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
CID 494006
(17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 44356349
(6E,8S,9S,10R,13R,14S,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10811705
(6E,10R,13S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15160293

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57006860) is (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is [H]/N=C1\C(=O)CC[C@]2(C)C3=CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CCC12.
What is the InChIKey of (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is COKJTNPZQPOFEB-QXNOESFKSA-N. The full InChI is InChI=1S/C21H29NO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h8,13-15,17,22H,4-7,9-11H2,1-3H3/b22-19-/t13-,14+,15-,17?,20+,21+/m0/s1.
What are the key properties of (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 327.47 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57006860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).