(8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

C20H25NO2 — CID 57139593

IUPAC(8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C[C@@]2(C)C1C=C(C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H25NO2/c1-11-10-14-18(21)15(22)7-9-19(14,2)13-6-8-20(3)12(17(11)13)4-5-16(20)23/h7,9-10,12-14,17,21H,4-6,8H2,1-3H3/b21-18-/t12-,13-,14?,17-,19+,20-/m0/s1
InChIKeySCTVSRYHKSJDLL-LFRSKEJBSA-N
MW311.43 g/mol
LogP3.74
Rot. Bonds

About (8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57139593) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57139593
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C[C@@]2(C)C1C=C(C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H25NO2/c1-11-10-14-18(21)15(22)7-9-19(14,2)13-6-8-20(3)12(17(11)13)4-5-16(20)23/h7,9-10,12-14,17,21H,4-6,8H2,1-3H3/b21-18-/t12-,13-,14?,17-,19+,20-/m0/s1
InChIKeySCTVSRYHKSJDLL-LFRSKEJBSA-N
XLogP3.74
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.74
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-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

4-Aminoandrosta-1,4,6-Triene-3,17-Dione
CID 65886
(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
[(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
(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,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,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
6-Hydroximino-4-androstene-3,17-dione
CID 11130868
6-Hydroxyiminoandrost-4-en-3,17-dione
CID 57348282

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57139593) is (8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)C=C[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-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is SCTVSRYHKSJDLL-LFRSKEJBSA-N. The full InChI is InChI=1S/C20H25NO2/c1-11-10-14-18(21)15(22)7-9-19(14,2)13-6-8-20(3)12(17(11)13)4-5-16(20)23/h7,9-10,12-14,17,21H,4-6,8H2,1-3H3/b21-18-/t12-,13-,14?,17-,19+,20-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-4-imino-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 311.43 g/mol, XLogP of 3.74, 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-7,10,13-trimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57139593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).