(8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C27H35NO2 — CID 11647130

IUPAC(8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(C)c1ccc(C[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@H]2O)cc1
InChIInChI=1S/C27H35NO2/c1-27-13-12-23-22-11-9-21(29)15-18(22)6-10-24(23)25(27)16-19(26(27)30)14-17-4-7-20(8-5-17)28(2)3/h4-5,7-9,11,15,19,23-26,29-30H,6,10,12-14,16H2,1-3H3/t19-,23+,24+,25-,26-,27-/m0/s1
InChIKeyYPJFPEMUDSSIKZ-ITLKMZFASA-N
MW405.58 g/mol
LogP5.14
Rot. Bonds3

About (8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11647130) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID11647130
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name(8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(C)c1ccc(C[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@H]2O)cc1
InChIInChI=1S/C27H35NO2/c1-27-13-12-23-22-11-9-21(29)15-18(22)6-10-24(23)25(27)16-19(26(27)30)14-17-4-7-20(8-5-17)28(2)3/h4-5,7-9,11,15,19,23-26,29-30H,6,10,12-14,16H2,1-3H3/t19-,23+,24+,25-,26-,27-/m0/s1
InChIKeyYPJFPEMUDSSIKZ-ITLKMZFASA-N
XLogP5.14
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 11647130) is (8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CN(C)c1ccc(C[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@H]2O)cc1.
What is the InChIKey of (8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is YPJFPEMUDSSIKZ-ITLKMZFASA-N. The full InChI is InChI=1S/C27H35NO2/c1-27-13-12-23-22-11-9-21(29)15-18(22)6-10-24(23)25(27)16-19(26(27)30)14-17-4-7-20(8-5-17)28(2)3/h4-5,7-9,11,15,19,23-26,29-30H,6,10,12-14,16H2,1-3H3/t19-,23+,24+,25-,26-,27-/m0/s1.
What are the key properties of (8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 405.58 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11647130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).