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

C26H30N2O2 — CID 90073528

IUPAC3-[(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
SMILESC[C@]12CC[C@@H]3c4ccc(N)cc4CC[C@H]3[C@@H]1C/C(=C\c1cccc(C(N)=O)c1)[C@@H]2O
InChIInChI=1S/C26H30N2O2/c1-26-10-9-21-20-8-6-19(27)13-16(20)5-7-22(21)23(26)14-18(24(26)29)12-15-3-2-4-17(11-15)25(28)30/h2-4,6,8,11-13,21-24,29H,5,7,9-10,14,27H2,1H3,(H2,28,30)/b18-12+/t21-,22-,23+,24+,26+/m1/s1
InChIKeyPPPRXVXBZAVTLC-CHFORDRWSA-N
MW402.54 g/mol
LogP4.28
Rot. Bonds2

About 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

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 (PubChem CID 90073528) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID90073528
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name3-[(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
SMILESC[C@]12CC[C@@H]3c4ccc(N)cc4CC[C@H]3[C@@H]1C/C(=C\c1cccc(C(N)=O)c1)[C@@H]2O
InChIInChI=1S/C26H30N2O2/c1-26-10-9-21-20-8-6-19(27)13-16(20)5-7-22(21)23(26)14-18(24(26)29)12-15-3-2-4-17(11-15)25(28)30/h2-4,6,8,11-13,21-24,29H,5,7,9-10,14,27H2,1H3,(H2,28,30)/b18-12+/t21-,22-,23+,24+,26+/m1/s1
InChIKeyPPPRXVXBZAVTLC-CHFORDRWSA-N
XLogP4.28
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine
CID 54057772

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@@H]3c4ccc(N)cc4CC[C@H]3[C@@H]1C/C(=C\c1cccc(C(N)=O)c1)[C@@H]2O.
What is the InChIKey of 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?
The InChIKey is PPPRXVXBZAVTLC-CHFORDRWSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-26-10-9-21-20-8-6-19(27)13-16(20)5-7-22(21)23(26)14-18(24(26)29)12-15-3-2-4-17(11-15)25(28)30/h2-4,6,8,11-13,21-24,29H,5,7,9-10,14,27H2,1H3,(H2,28,30)/b18-12+/t21-,22-,23+,24+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 402.54 g/mol, XLogP of 4.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90073528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).