[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate

C41H60F6O3 — CID 24986004

IUPAC[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate
SMILESCC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCOc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C41H60F6O3/c1-26(2)10-9-11-27(3)34-15-16-35-33-14-13-28-23-31(17-19-38(28,4)36(33)18-20-39(34,35)5)50-37(48)12-7-6-8-21-49-32-24-29(40(42,43)44)22-30(25-32)41(45,46)47/h22,24-28,31,33-36H,6-21,23H2,1-5H3
InChIKeyRSAQFTVHQQTRIM-UHFFFAOYSA-N
MW714.92 g/mol
LogP12.70
Rot. Bonds13

About [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate (PubChem CID 24986004) has the molecular formula C41H60F6O3 and a molecular weight of 714.92 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate.

Molecular Properties

Compound Name[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate
PubChem CID24986004
Molecular FormulaC41H60F6O3
Molecular Weight714.92 g/mol
Exact Mass714.44
IUPAC Name[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate
SMILESCC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCOc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C41H60F6O3/c1-26(2)10-9-11-27(3)34-15-16-35-33-14-13-28-23-31(17-19-38(28,4)36(33)18-20-39(34,35)5)50-37(48)12-7-6-8-21-49-32-24-29(40(42,43)44)22-30(25-32)41(45,46)47/h22,24-28,31,33-36H,6-21,23H2,1-5H3
InChIKeyRSAQFTVHQQTRIM-UHFFFAOYSA-N
XLogP12.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.92
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate with MolForge

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Related Compounds

[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[4-[4-[6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]phenyl]phenoxy]hexanoate
CID 102327710
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 8-[4-[4-[6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]phenyl]phenoxy]octanoate
CID 102327713
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
CID 5249247
[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 69167328
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,3,4,4,4-pentafluorobutanoate
CID 13409219
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 69167517
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(2,4-diaminophenyl)acetate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(2,4-diaminophenyl)butanoate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(2,4-diaminophenyl)propanoate
CID 160520764
[(3S,8R,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylsulfanylacetate
CID 90180495
[(3S,5S,8S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
CID 177101509
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trifluorobenzoate
CID 100984308
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 77498179
[(3S,5S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
CID 174031130

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate?
The IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate (CID 24986004) is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate.
What is the SMILES notation for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate?
The canonical SMILES for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate is CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCOc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CCC4(C)C3CCC12C.
What is the InChIKey of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate?
The InChIKey is RSAQFTVHQQTRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60F6O3/c1-26(2)10-9-11-27(3)34-15-16-35-33-14-13-28-23-31(17-19-38(28,4)36(33)18-20-39(34,35)5)50-37(48)12-7-6-8-21-49-32-24-29(40(42,43)44)22-30(25-32)41(45,46)47/h22,24-28,31,33-36H,6-21,23H2,1-5H3.
What are the key properties of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate?
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate has a molecular weight of 714.92 g/mol, XLogP of 12.70, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-[3,5-bis(trifluoromethyl)phenoxy]hexanoate is sourced from PubChem (CID 24986004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).