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

C40H54F6O4 — CID 24899261

IUPAC5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCC(=O)Oc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C40H54F6O4/c1-24(2)8-6-9-25(3)32-14-15-33-31-13-12-26-21-29(16-18-37(26,4)34(31)17-19-38(32,33)5)49-35(47)10-7-11-36(48)50-30-22-27(39(41,42)43)20-28(23-30)40(44,45)46/h12,20,22-25,29,31-34H,6-11,13-19,21H2,1-5H3
InChIKeyKBGWZLKQWQYWDA-UHFFFAOYSA-N
MW712.86 g/mol
LogP11.75
Rot. Bonds11

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

5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate (PubChem CID 24899261) has the molecular formula C40H54F6O4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate.

Molecular Properties

Compound Name5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate
PubChem CID24899261
Molecular FormulaC40H54F6O4
Molecular Weight712.86 g/mol
Exact Mass712.39
IUPAC Name5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCC(=O)Oc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C40H54F6O4/c1-24(2)8-6-9-25(3)32-14-15-33-31-13-12-26-21-29(16-18-37(26,4)34(31)17-19-38(32,33)5)49-35(47)10-7-11-36(48)50-30-22-27(39(41,42)43)20-28(23-30)40(44,45)46/h12,20,22-25,29,31-34H,6-11,13-19,21H2,1-5H3
InChIKeyKBGWZLKQWQYWDA-UHFFFAOYSA-N
XLogP11.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-but-2-enedioate
CID 24899260
1-O-[(3S,8R,9R,10R,13R,14R,17S)-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] 4-O-[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 124897766
1-O-[(3S,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] 8-O-(2,3,4,5,6-pentafluorophenyl) octanedioate
CID 158454937
[(3S,8R,9R,10R,13R,14S,17S)-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] 3-bromopropanoate
CID 11944755
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
CID 124837004
1-O-[(8S,9S,10R,13R,14S,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] 5-O-(4-phenylphenyl) pentanedioate
CID 101395090
[(3S,8S,9S,10R,13R,14S)-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] docosanoate
CID 172946189
[(3S,8S,9S,10R,13R,14S,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] nonadecanoate
CID 14274981
[(3R,8S,9S,10S,13S,14S)-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] hexanoate
CID 56846365
[(3S,8R,9R,10R,13S,14R,17S)-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] tetradecanoate
CID 124897774
[(3S,8S,9S,10R,13R,14S,17S)-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] heptanoate
CID 124914467
[(3R,8S,9R,10R,13R,14R,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] dodecanoate
CID 125128063

Frequently Asked Questions

What is the IUPAC name of 5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate?
The IUPAC name of 5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate (CID 24899261) is 5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate.
What is the SMILES notation for 5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate?
The canonical SMILES for 5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCC(=O)Oc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CCC4(C)C3CCC12C.
What is the InChIKey of 5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate?
The InChIKey is KBGWZLKQWQYWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54F6O4/c1-24(2)8-6-9-25(3)32-14-15-33-31-13-12-26-21-29(16-18-37(26,4)34(31)17-19-38(32,33)5)49-35(47)10-7-11-36(48)50-30-22-27(39(41,42)43)20-28(23-30)40(44,45)46/h12,20,22-25,29,31-34H,6-11,13-19,21H2,1-5H3.
What are the key properties of 5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate?
5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate has a molecular weight of 712.86 g/mol, XLogP of 11.75, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[3,5-bis(trifluoromethyl)phenyl] 1-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanedioate is sourced from PubChem (CID 24899261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).