(8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C20H27NO2 — CID 57008587

IUPAC(8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1C(C)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H27NO2/c1-11-10-12-13-4-5-16(23)19(13,2)8-6-14(12)20(3)9-7-15(22)18(21)17(11)20/h10,12-14,17,21H,4-9H2,1-3H3/b21-18+/t12-,13-,14-,17?,19-,20+/m0/s1
InChIKeyPGIIMAZOJAFDBL-KXXVZZLGSA-N
MW313.44 g/mol
LogP3.96
Rot. Bonds

About (8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57008587) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57008587
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1C(C)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H27NO2/c1-11-10-12-13-4-5-16(23)19(13,2)8-6-14(12)20(3)9-7-15(22)18(21)17(11)20/h10,12-14,17,21H,4-9H2,1-3H3/b21-18+/t12-,13-,14-,17?,19-,20+/m0/s1
InChIKeyPGIIMAZOJAFDBL-KXXVZZLGSA-N
XLogP3.96
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.96
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,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Androst-5-ene-3,17-dione
CID 160531
19-Nor-5-androstenedione
CID 18633059
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
10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 625380
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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57008587) is (8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)CC[C@@]2(C)C1C(C)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is PGIIMAZOJAFDBL-KXXVZZLGSA-N. The full InChI is InChI=1S/C20H27NO2/c1-11-10-12-13-4-5-16(23)19(13,2)8-6-14(12)20(3)9-7-15(22)18(21)17(11)20/h10,12-14,17,21H,4-9H2,1-3H3/b21-18+/t12-,13-,14-,17?,19-,20+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 313.44 g/mol, XLogP of 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4-imino-6,10,13-trimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57008587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).