(8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C20H27NO2 — CID 57178248

IUPAC(8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)CC[C@H]2C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12
InChIInChI=1S/C20H27NO2/c1-11(22)16-6-7-17-14-3-4-15-12(5-8-18(23)19(15)21)13(14)9-10-20(16,17)2/h3-4,12-17,21H,5-10H2,1-2H3/b21-19-/t12-,13-,14-,15?,16-,17+,20-/m1/s1
InChIKeyJJCPPEDMFUUBRI-SGVCUDODSA-N
MW313.44 g/mol
LogP3.82
Rot. Bonds1

About (8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57178248) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID57178248
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)CC[C@H]2C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12
InChIInChI=1S/C20H27NO2/c1-11(22)16-6-7-17-14-3-4-15-12(5-8-18(23)19(15)21)13(14)9-10-20(16,17)2/h3-4,12-17,21H,5-10H2,1-2H3/b21-19-/t12-,13-,14-,15?,16-,17+,20-/m1/s1
InChIKeyJJCPPEDMFUUBRI-SGVCUDODSA-N
XLogP3.82
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.82
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 (8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(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
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
(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 90838626
(6R,8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57008433
(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57034399
(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57035918

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 57178248) is (8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is [H]/N=C1\C(=O)CC[C@H]2C1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JJCPPEDMFUUBRI-SGVCUDODSA-N. The full InChI is InChI=1S/C20H27NO2/c1-11(22)16-6-7-17-14-3-4-15-12(5-8-18(23)19(15)21)13(14)9-10-20(16,17)2/h3-4,12-17,21H,5-10H2,1-2H3/b21-19-/t12-,13-,14-,15?,16-,17+,20-/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 313.44 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S,17S)-17-acetyl-4-imino-13-methyl-1,2,5,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57178248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).