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

C26H31NO2 — CID 15291471

IUPAC(8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(C)c1ccc(C2=C[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3ccc(O)cc32)cc1
InChIInChI=1S/C26H31NO2/c1-26-13-12-20-19-9-8-18(28)14-22(19)21(15-23(20)24(26)10-11-25(26)29)16-4-6-17(7-5-16)27(2)3/h4-9,14-15,20,23-25,28-29H,10-13H2,1-3H3/t20-,23-,24+,25+,26+/m1/s1
InChIKeyRXSCFYIXVDSFJH-MTKOPPBXSA-N
MW389.54 g/mol
LogP5.17
Rot. Bonds2

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

(8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 15291471) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID15291471
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name(8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(C)c1ccc(C2=C[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3ccc(O)cc32)cc1
InChIInChI=1S/C26H31NO2/c1-26-13-12-20-19-9-8-18(28)14-22(19)21(15-23(20)24(26)10-11-25(26)29)16-4-6-17(7-5-16)27(2)3/h4-9,14-15,20,23-25,28-29H,10-13H2,1-3H3/t20-,23-,24+,25+,26+/m1/s1
InChIKeyRXSCFYIXVDSFJH-MTKOPPBXSA-N
XLogP5.17
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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

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Related Compounds

(8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15291472
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 159579931
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 10757801
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol
CID 22091181
2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid
CID 21252142

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 15291471) is (8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is CN(C)c1ccc(C2=C[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3ccc(O)cc32)cc1.
What is the InChIKey of (8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is RXSCFYIXVDSFJH-MTKOPPBXSA-N. The full InChI is InChI=1S/C26H31NO2/c1-26-13-12-20-19-9-8-18(28)14-22(19)21(15-23(20)24(26)10-11-25(26)29)16-4-6-17(7-5-16)27(2)3/h4-9,14-15,20,23-25,28-29H,10-13H2,1-3H3/t20-,23-,24+,25+,26+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 389.54 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-6-[4-(dimethylamino)phenyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 15291471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).