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

C35H42O4 — CID 177277207

IUPAC(8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC#CC(O)[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OCCOC5CC5)ccc4C3[C@@H](c3ccc(C4CC4)cc3)C[C@@]21C
InChIInChI=1S/C35H42O4/c1-3-32(36)35(37)17-16-31-29-14-10-25-20-27(39-19-18-38-26-11-12-26)13-15-28(25)33(29)30(21-34(31,35)2)24-8-6-23(7-9-24)22-4-5-22/h1,6-9,13,15,20,22,26,29-33,36-37H,4-5,10-12,14,16-19,21H2,2H3/t29-,30+,31-,32?,33?,34-,35+/m0/s1
InChIKeyLSKDVPSOQIFTKT-UNQHGZOISA-N
MW526.72 g/mol
LogP6.10
Rot. Bonds8

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

(8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 177277207) has the molecular formula C35H42O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID177277207
Molecular FormulaC35H42O4
Molecular Weight526.72 g/mol
Exact Mass526.31
IUPAC Name(8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC#CC(O)[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OCCOC5CC5)ccc4C3[C@@H](c3ccc(C4CC4)cc3)C[C@@]21C
InChIInChI=1S/C35H42O4/c1-3-32(36)35(37)17-16-31-29-14-10-25-20-27(39-19-18-38-26-11-12-26)13-15-28(25)33(29)30(21-34(31,35)2)24-8-6-23(7-9-24)22-4-5-22/h1,6-9,13,15,20,22,26,29-33,36-37H,4-5,10-12,14,16-19,21H2,2H3/t29-,30+,31-,32?,33?,34-,35+/m0/s1
InChIKeyLSKDVPSOQIFTKT-UNQHGZOISA-N
XLogP6.10
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(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
(8S,9R,13R,14R,17R)-13,17-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 92965418
(17S)-17-ethynyl-3-methoxy-11,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 23766330
(17R)-17-ethynyl-3-methoxy-11,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 2825545
(8S,9S,11S,13S,14S,17R)-17-ethynyl-3,11-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 162950243
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 44539114
(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
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
(8R,9S,13S,14S,17R)-3-(ethoxymethoxy)-17-[[(8R,9S,13S,14S,17R)-3-(ethoxymethoxy)-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 101117998
(8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10792026

Frequently Asked Questions

What is the IUPAC name of (8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 177277207) is (8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-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,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is C#CC(O)[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OCCOC5CC5)ccc4C3[C@@H](c3ccc(C4CC4)cc3)C[C@@]21C.
What is the InChIKey of (8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is LSKDVPSOQIFTKT-UNQHGZOISA-N. The full InChI is InChI=1S/C35H42O4/c1-3-32(36)35(37)17-16-31-29-14-10-25-20-27(39-19-18-38-26-11-12-26)13-15-28(25)33(29)30(21-34(31,35)2)24-8-6-23(7-9-24)22-4-5-22/h1,6-9,13,15,20,22,26,29-33,36-37H,4-5,10-12,14,16-19,21H2,2H3/t29-,30+,31-,32?,33?,34-,35+/m0/s1.
What are the key properties of (8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
(8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 526.72 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,13S,14S,17S)-3-(2-cyclopropyloxyethoxy)-11-(4-cyclopropylphenyl)-17-(1-hydroxyprop-2-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 177277207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).