(8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C37H48N2O2 — CID 177277192

IUPAC(8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC#CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OCCN5CCN(C)CC5)ccc4C3[C@@H](c3ccc(C4CC4)cc3)C[C@@]21C
InChIInChI=1S/C37H48N2O2/c1-4-16-37(40)17-15-34-32-13-11-29-24-30(41-23-22-39-20-18-38(3)19-21-39)12-14-31(29)35(32)33(25-36(34,37)2)28-9-7-27(8-10-28)26-5-6-26/h1,7-10,12,14,24,26,32-35,40H,5-6,11,13,15-23,25H2,2-3H3/t32-,33+,34-,35?,36-,37-/m0/s1
InChIKeyPNPIGNOHRIKHHZ-DHZYGANXSA-N
MW552.80 g/mol
LogP6.19
Rot. Bonds7

About (8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 177277192) has the molecular formula C37H48N2O2 and a molecular weight of 552.80 g/mol. Its IUPAC name is (8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID177277192
Molecular FormulaC37H48N2O2
Molecular Weight552.80 g/mol
Exact Mass552.37
IUPAC Name(8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC#CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OCCN5CCN(C)CC5)ccc4C3[C@@H](c3ccc(C4CC4)cc3)C[C@@]21C
InChIInChI=1S/C37H48N2O2/c1-4-16-37(40)17-15-34-32-13-11-29-24-30(41-23-22-39-20-18-38(3)19-21-39)12-14-31(29)35(32)33(25-36(34,37)2)28-9-7-27(8-10-28)26-5-6-26/h1,7-10,12,14,24,26,32-35,40H,5-6,11,13,15-23,25H2,2-3H3/t32-,33+,34-,35?,36-,37-/m0/s1
InChIKeyPNPIGNOHRIKHHZ-DHZYGANXSA-N
XLogP6.19
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol 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 (8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 177277192) is (8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is C#CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OCCN5CCN(C)CC5)ccc4C3[C@@H](c3ccc(C4CC4)cc3)C[C@@]21C.
What is the InChIKey of (8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is PNPIGNOHRIKHHZ-DHZYGANXSA-N. The full InChI is InChI=1S/C37H48N2O2/c1-4-16-37(40)17-15-34-32-13-11-29-24-30(41-23-22-39-20-18-38(3)19-21-39)12-14-31(29)35(32)33(25-36(34,37)2)28-9-7-27(8-10-28)26-5-6-26/h1,7-10,12,14,24,26,32-35,40H,5-6,11,13,15-23,25H2,2-3H3/t32-,33+,34-,35?,36-,37-/m0/s1.
What are the key properties of (8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
(8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 552.80 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,13S,14S,17R)-11-(4-cyclopropylphenyl)-13-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-17-prop-2-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 177277192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).