2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

C26H30N2O2 — CID 163199020

IUPAC2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESC[C@]12C[C@H](c3ccc(N)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N
InChIInChI=1S/C26H30N2O2/c1-25-15-22(16-2-5-18(28)6-3-16)24-20-9-7-19(29)14-17(20)4-8-21(24)23(25)10-11-26(25,30)12-13-27/h2-3,5-6,14,21-23,30H,4,7-12,15,28H2,1H3/t21-,22+,23-,25-,26+/m0/s1
InChIKeyHFAVPDZLKYPMGF-RPEQPCMISA-N
MW402.54 g/mol
LogP4.81
Rot. Bonds2

About 2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile (PubChem CID 163199020) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile.

Molecular Properties

Compound Name2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
PubChem CID163199020
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
SMILESC[C@]12C[C@H](c3ccc(N)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N
InChIInChI=1S/C26H30N2O2/c1-25-15-22(16-2-5-18(28)6-3-16)24-20-9-7-19(29)14-17(20)4-8-21(24)23(25)10-11-26(25,30)12-13-27/h2-3,5-6,14,21-23,30H,4,7-12,15,28H2,1H3/t21-,22+,23-,25-,26+/m0/s1
InChIKeyHFAVPDZLKYPMGF-RPEQPCMISA-N
XLogP4.81
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile with MolForge

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Related Compounds

2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 177277198
17-acetyl-11-(4-aminophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 85448960
(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18649218
(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-17-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 172546146
(8S,11R,13S,14R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67787746
4-[(8S,11R,13S,14S)-17-hydroxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoic acid
CID 23650949
(8S,11R,13S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138642914
(13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70952881
17-hydroxy-13-methyl-11-(4-methylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 13278691
(8S,11R,13R,14S,17S)-11-[4-[4-(dimethylamino)phenyl]phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67784626
(13R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11743390
(8S,11S,13R,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6604445

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The IUPAC name of 2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile (CID 163199020) is 2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile.
What is the SMILES notation for 2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The canonical SMILES for 2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile is C[C@]12C[C@H](c3ccc(N)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N.
What is the InChIKey of 2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
The InChIKey is HFAVPDZLKYPMGF-RPEQPCMISA-N. The full InChI is InChI=1S/C26H30N2O2/c1-25-15-22(16-2-5-18(28)6-3-16)24-20-9-7-19(29)14-17(20)4-8-21(24)23(25)10-11-26(25,30)12-13-27/h2-3,5-6,14,21-23,30H,4,7-12,15,28H2,1H3/t21-,22+,23-,25-,26+/m0/s1.
What are the key properties of 2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?
2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile has a molecular weight of 402.54 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,11R,13S,14S,17R)-11-(4-aminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile is sourced from PubChem (CID 163199020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).