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

C39H50F6O4 — CID 24899260

IUPAC4-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
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)/C=C/C(=O)Oc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C39H50F6O4/c1-23(2)7-6-8-24(3)31-11-12-32-30-10-9-25-20-28(15-17-36(25,4)33(30)16-18-37(31,32)5)48-34(46)13-14-35(47)49-29-21-26(38(40,41)42)19-27(22-29)39(43,44)45/h9,13-14,19,21-24,28,30-33H,6-8,10-12,15-18,20H2,1-5H3/b14-13+
InChIKeyROBOGVBVJPDULI-BUHFOSPRSA-N
MW696.81 g/mol
LogP11.14
Rot. Bonds9

About 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

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 (PubChem CID 24899260) has the molecular formula C39H50F6O4 and a molecular weight of 696.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID24899260
Molecular FormulaC39H50F6O4
Molecular Weight696.81 g/mol
Exact Mass696.36
IUPAC Name4-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
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)/C=C/C(=O)Oc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C39H50F6O4/c1-23(2)7-6-8-24(3)31-11-12-32-30-10-9-25-20-28(15-17-36(25,4)33(30)16-18-37(31,32)5)48-34(46)13-14-35(47)49-29-21-26(38(40,41)42)19-27(22-29)39(43,44)45/h9,13-14,19,21-24,28,30-33H,6-8,10-12,15-18,20H2,1-5H3/b14-13+
InChIKeyROBOGVBVJPDULI-BUHFOSPRSA-N
XLogP11.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
4-O-(3,5-diaminophenyl) 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 118403181
4-[[(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]-4-oxobut-2-enoic acid
CID 91381747
[(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] (E)-but-2-enoate
CID 124897711
[(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] 3-cyanoprop-2-enoate
CID 123745814
[(3S,8S,9S,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] (E)-3-chlorobut-2-enoate
CID 124904568
[(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] (E)-2-methylbut-2-enoate
CID 99570377
[(3R,8S,9R,10R,13S,14R,17R)-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] (E)-2-methylbut-2-enoate
CID 11885812
[(10R,13R)-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] acetate
CID 167169582
[(3S,10R,13R)-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] hydrogen carbonate
CID 147841236
[(3S,10R,13R)-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] acetate
CID 6427285
[(3R,8S,9S,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] acetate
CID 124900534

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)/C=C/C(=O)Oc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CCC4(C)C3CCC12C.
What is the InChIKey of 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?
The InChIKey is ROBOGVBVJPDULI-BUHFOSPRSA-N. The full InChI is InChI=1S/C39H50F6O4/c1-23(2)7-6-8-24(3)31-11-12-32-30-10-9-25-20-28(15-17-36(25,4)33(30)16-18-37(31,32)5)48-34(46)13-14-35(47)49-29-21-26(38(40,41)42)19-27(22-29)39(43,44)45/h9,13-14,19,21-24,28,30-33H,6-8,10-12,15-18,20H2,1-5H3/b14-13+.
What are the key properties of 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?
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 has a molecular weight of 696.81 g/mol, XLogP of 11.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24899260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).