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

C19H27NO — CID 57014159

IUPAC(8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)C=C[C@@]2(C)C1CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C19H27NO/c1-18-9-3-4-13(18)12-5-6-15-17(20)16(21)8-11-19(15,2)14(12)7-10-18/h8,11-15,20H,3-7,9-10H2,1-2H3/b20-17-/t12-,13-,14-,15?,18-,19+/m0/s1
InChIKeyMJUSHUIRWMYJMO-RGVVYECMSA-N
MW285.43 g/mol
LogP4.39
Rot. Bonds

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

(8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one (PubChem CID 57014159) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one
PubChem CID57014159
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)C=C[C@@]2(C)C1CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C19H27NO/c1-18-9-3-4-13(18)12-5-6-15-17(20)16(21)8-11-19(15,2)14(12)7-10-18/h8,11-15,20H,3-7,9-10H2,1-2H3/b20-17-/t12-,13-,14-,15?,18-,19+/m0/s1
InChIKeyMJUSHUIRWMYJMO-RGVVYECMSA-N
XLogP4.39
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

5alpha-Androst-1-en-3-one
CID 14055902
(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
(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
(6E,10R,13R,17R)-6-hydroxyimino-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44321993
(6E,10R,13S)-6-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44322019
(6E,10R,13R,17R)-17-[(5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44322081

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one (CID 57014159) is (8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one is [H]/N=C1\C(=O)C=C[C@@]2(C)C1CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one?
The InChIKey is MJUSHUIRWMYJMO-RGVVYECMSA-N. The full InChI is InChI=1S/C19H27NO/c1-18-9-3-4-13(18)12-5-6-15-17(20)16(21)8-11-19(15,2)14(12)7-10-18/h8,11-15,20H,3-7,9-10H2,1-2H3/b20-17-/t12-,13-,14-,15?,18-,19+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one has a molecular weight of 285.43 g/mol, XLogP of 4.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57014159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).