(8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide

C27H30N2O3 — CID 123539394

IUPAC(8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(C(N)=O)cc4CC[C@H]3[C@@H]1CC(=Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIInChI=1S/C27H30N2O3/c1-27-10-9-21-20-7-6-18(26(29)32)13-16(20)5-8-22(21)23(27)14-19(24(27)30)12-15-3-2-4-17(11-15)25(28)31/h2-4,6-7,11-13,21-24,30H,5,8-10,14H2,1H3,(H2,28,31)(H2,29,32)/t21-,22-,23+,24+,27+/m1/s1
InChIKeyPEKPJLRSYQHDFZ-TXDQRGGKSA-N
MW430.55 g/mol
LogP3.79
Rot. Bonds3

About (8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide

(8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 123539394) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
PubChem CID123539394
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name(8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(C(N)=O)cc4CC[C@H]3[C@@H]1CC(=Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIInChI=1S/C27H30N2O3/c1-27-10-9-21-20-7-6-18(26(29)32)13-16(20)5-8-22(21)23(27)14-19(24(27)30)12-15-3-2-4-17(11-15)25(28)31/h2-4,6-7,11-13,21-24,30H,5,8-10,14H2,1H3,(H2,28,31)(H2,29,32)/t21-,22-,23+,24+,27+/m1/s1
InChIKeyPEKPJLRSYQHDFZ-TXDQRGGKSA-N
XLogP3.79
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide with MolForge

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Related Compounds

3-[(E)-[(8R,9S,13S,14S,17S)-3-amino-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-ylidene]methyl]benzamide
CID 90073528
(8S,9R,13S,14S,16E,17S)-16-benzylidene-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 51475542
(8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-3-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 53323828
(13S,17S)-3-aminoperoxysulfanyloxy-16-benzylidene-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 91281370
(8S,9S,13R,14S,16E,17S)-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 51707267
[(13S,17S)-17-hydroxy-13-methyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 91227252
[(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid
CID 90073439
(8R,9S,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 100898940
(8S,9R,13S,14S,16E,17S)-16-(1,3-benzodioxol-5-ylmethylidene)-3-methoxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 95564287
(8R,9S,13S,14S,16E,17S)-16-(2,2-dimethylpropylidene)-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 11674526
(8R,9R,13S,14R,16E,17R)-16-[(1-ethylpyrazol-4-yl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 95564495
(13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 142945010

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The IUPAC name of (8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (CID 123539394) is (8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide.
What is the SMILES notation for (8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The canonical SMILES for (8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is C[C@]12CC[C@@H]3c4ccc(C(N)=O)cc4CC[C@H]3[C@@H]1CC(=Cc1cccc(C(N)=O)c1)[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is PEKPJLRSYQHDFZ-TXDQRGGKSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-27-10-9-21-20-7-6-18(26(29)32)13-16(20)5-8-22(21)23(27)14-19(24(27)30)12-15-3-2-4-17(11-15)25(28)31/h2-4,6-7,11-13,21-24,30H,5,8-10,14H2,1H3,(H2,28,31)(H2,29,32)/t21-,22-,23+,24+,27+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
(8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 3.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 123539394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).