(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C29H35NO2 — CID 25229533

IUPAC(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-11,13,17,24-27,31-32H,8,12,14,16,18H2,1-4H3/t24-,25+,26-,27?,28-,29-/m0/s1
InChIKeyMUTAPPXGJPOOIW-YWERFTNQSA-N
MW429.60 g/mol
LogP5.46
Rot. Bonds2

About (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 25229533) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID25229533
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-11,13,17,24-27,31-32H,8,12,14,16,18H2,1-4H3/t24-,25+,26-,27?,28-,29-/m0/s1
InChIKeyMUTAPPXGJPOOIW-YWERFTNQSA-N
XLogP5.46
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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

Related Compounds

[(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 131667711
(8R,9S,10R,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67749889
(8S,9R,13S,14S,17R)-11-(chloromethyl)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 18644759
13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 87074422
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
(1S,9S,11S,12S,15S,16S)-5-(dimethylamino)-12-hydroxy-11-methyl-12-prop-1-ynyl-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,19-tetraen-21-one
CID 67901625

Frequently Asked Questions

What is the IUPAC name of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 25229533) is (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.
What is the InChIKey of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is MUTAPPXGJPOOIW-YWERFTNQSA-N. The full InChI is InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-11,13,17,24-27,31-32H,8,12,14,16,18H2,1-4H3/t24-,25+,26-,27?,28-,29-/m0/s1.
What are the key properties of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 429.60 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 25229533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).