6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol

C35H60O2 — CID 67945463

IUPAC6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol
SMILESCC[C@H](C=C[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OCCCCCCO)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIInChI=1S/C35H60O2/c1-7-27(25(2)3)13-12-26(4)31-16-17-32-30-15-14-28-24-29(37-23-11-9-8-10-22-36)18-20-34(28,5)33(30)19-21-35(31,32)6/h12-14,25-27,29-33,36H,7-11,15-24H2,1-6H3/t26-,27-,29+,30?,31-,32?,33?,34+,35-/m1/s1
InChIKeyHDUBBBKCALKQMX-ZAFSEGSDSA-N
MW512.86 g/mol
LogP9.38
Rot. Bonds12

About 6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol

6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol (PubChem CID 67945463) has the molecular formula C35H60O2 and a molecular weight of 512.86 g/mol. Its IUPAC name is 6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol.

Molecular Properties

Compound Name6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol
PubChem CID67945463
Molecular FormulaC35H60O2
Molecular Weight512.86 g/mol
Exact Mass512.46
IUPAC Name6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol
SMILESCC[C@H](C=C[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OCCCCCCO)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIInChI=1S/C35H60O2/c1-7-27(25(2)3)13-12-26(4)31-16-17-32-30-15-14-28-24-29(37-23-11-9-8-10-22-36)18-20-34(28,5)33(30)19-21-35(31,32)6/h12-14,25-27,29-33,36H,7-11,15-24H2,1-6H3/t26-,27-,29+,30?,31-,32?,33?,34+,35-/m1/s1
InChIKeyHDUBBBKCALKQMX-ZAFSEGSDSA-N
XLogP9.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol 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

(3R,8S,9S,10R,13R,14S,17S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-3-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124917392
(3R,8S,9S,10R,13R,14R,17S)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-3-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124917391
2-[[(3S,10R,13R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid
CID 11442792
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12945161
[(3S,10R,13R,17R)-17-[(Z,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11641056
[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363284
[(3R,8R,9R,10S,13R,14R,17R)-17-[(Z,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 163191315
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10916643
(3R,8S,9S,10R,13R,14S,17S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122412524
(3S,8R,9S,10R,13R,14R,17R)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124917090
(8S,9R,10R,13R,14R,17S)-17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129316849
8-[[(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octan-1-ol
CID 121298106

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol?
The IUPAC name of 6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol (CID 67945463) is 6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol.
What is the SMILES notation for 6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol?
The canonical SMILES for 6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol is CC[C@H](C=C[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OCCCCCCO)CC[C@]4(C)C3CC[C@@]21C)C(C)C.
What is the InChIKey of 6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol?
The InChIKey is HDUBBBKCALKQMX-ZAFSEGSDSA-N. The full InChI is InChI=1S/C35H60O2/c1-7-27(25(2)3)13-12-26(4)31-16-17-32-30-15-14-28-24-29(37-23-11-9-8-10-22-36)18-20-34(28,5)33(30)19-21-35(31,32)6/h12-14,25-27,29-33,36H,7-11,15-24H2,1-6H3/t26-,27-,29+,30?,31-,32?,33?,34+,35-/m1/s1.
What are the key properties of 6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol?
6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol has a molecular weight of 512.86 g/mol, XLogP of 9.38, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexan-1-ol is sourced from PubChem (CID 67945463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).