[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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate

C40H57F13O2 — CID 24985842

IUPAC[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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC4(C)C3CCC12C
InChIInChI=1S/C40H57F13O2/c1-24(2)11-10-12-25(3)29-16-17-30-28-15-14-26-23-27(18-21-33(26,4)31(28)19-22-34(29,30)5)55-32(54)13-8-6-7-9-20-35(41,42)36(43,44)37(45,46)38(47,48)39(49,50)40(51,52)53/h14,24-25,27-31H,6-13,15-23H2,1-5H3
InChIKeyGNZIKMIOOWVDCA-UHFFFAOYSA-N
MW816.87 g/mol
LogP14.02
Rot. Bonds17

About [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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate

[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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate (PubChem CID 24985842) has the molecular formula C40H57F13O2 and a molecular weight of 816.87 g/mol. Its IUPAC name is [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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate.

Molecular Properties

Compound Name[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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate
PubChem CID24985842
Molecular FormulaC40H57F13O2
Molecular Weight816.87 g/mol
Exact Mass816.42
IUPAC Name[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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC4(C)C3CCC12C
InChIInChI=1S/C40H57F13O2/c1-24(2)11-10-12-25(3)29-16-17-30-28-15-14-26-23-27(18-21-33(26,4)31(28)19-22-34(29,30)5)55-32(54)13-8-6-7-9-20-35(41,42)36(43,44)37(45,46)38(47,48)39(49,50)40(51,52)53/h14,24-25,27-31H,6-13,15-23H2,1-5H3
InChIKeyGNZIKMIOOWVDCA-UHFFFAOYSA-N
XLogP14.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.87
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate with MolForge

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Related Compounds

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
[(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
[(3S,8S,9S,10R,13R,14S,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] octadecanoate
CID 99565405
[(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
[(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,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
[(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
[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] octadecanoate
CID 5013207
[(3S,8R,9R,10R,13S,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] octanoate
CID 124919231
7-[[(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]oxy]-7-oxoheptanoic acid
CID 101255837

Frequently Asked Questions

What is the IUPAC name of [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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate?
The IUPAC name of [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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate (CID 24985842) is [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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate.
What is the SMILES notation for [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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate?
The canonical SMILES for [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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC4(C)C3CCC12C.
What is the InChIKey of [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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate?
The InChIKey is GNZIKMIOOWVDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57F13O2/c1-24(2)11-10-12-25(3)29-16-17-30-28-15-14-26-23-27(18-21-33(26,4)31(28)19-22-34(29,30)5)55-32(54)13-8-6-7-9-20-35(41,42)36(43,44)37(45,46)38(47,48)39(49,50)40(51,52)53/h14,24-25,27-31H,6-13,15-23H2,1-5H3.
What are the key properties of [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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate?
[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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate has a molecular weight of 816.87 g/mol, XLogP of 14.02, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [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] 8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecanoate is sourced from PubChem (CID 24985842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).