(8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C20H27NO2 — CID 56996570

IUPAC(8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C(=C)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H27NO2/c1-11-10-20(3)14-8-9-19(2)13(6-7-16(19)22)12(14)4-5-15(20)17(21)18(11)23/h12-15,21H,1,4-10H2,2-3H3/b21-17-/t12-,13-,14+,15?,19-,20+/m0/s1
InChIKeyGHPYKLXPLRURLO-GJSVDQKTSA-N
MW313.44 g/mol
LogP3.96
Rot. Bonds

About (8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 56996570) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID56996570
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C(=C)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H27NO2/c1-11-10-20(3)14-8-9-19(2)13(6-7-16(19)22)12(14)4-5-15(20)17(21)18(11)23/h12-15,21H,1,4-10H2,2-3H3/b21-17-/t12-,13-,14+,15?,19-,20+/m0/s1
InChIKeyGHPYKLXPLRURLO-GJSVDQKTSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57176600
3-methanimidoyl-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 123971279
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141235300
(3R,5S)-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 45043834
(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87191294
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11097694
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one
CID 151936429
(2S,3S,5S,8R,9S,10S,13S,14S)-2,3-bis(ethenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 67650270
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 56996570) is (8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)C(=C)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is GHPYKLXPLRURLO-GJSVDQKTSA-N. The full InChI is InChI=1S/C20H27NO2/c1-11-10-20(3)14-8-9-19(2)13(6-7-16(19)22)12(14)4-5-15(20)17(21)18(11)23/h12-15,21H,1,4-10H2,2-3H3/b21-17-/t12-,13-,14+,15?,19-,20+/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 56996570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).