[13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate

C27H41F3O3S — CID 134867757

IUPAC[13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4C=C(OS(=O)(=O)C(F)(F)F)CCC4C3CCC12C
InChIInChI=1S/C27H41F3O3S/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(33-34(31,32)27(28,29)30)9-11-21(19)22(23)14-15-26(24,25)4/h8,16-18,21-25H,5-7,9-15H2,1-4H3
InChIKeyASFBLHGMMJIATA-UHFFFAOYSA-N
MW502.68 g/mol
LogP8.00
Rot. Bonds7

About [13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate

[13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (PubChem CID 134867757) has the molecular formula C27H41F3O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is [13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
PubChem CID134867757
Molecular FormulaC27H41F3O3S
Molecular Weight502.68 g/mol
Exact Mass502.27
IUPAC Name[13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4C=C(OS(=O)(=O)C(F)(F)F)CCC4C3CCC12C
InChIInChI=1S/C27H41F3O3S/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(33-34(31,32)27(28,29)30)9-11-21(19)22(23)14-15-26(24,25)4/h8,16-18,21-25H,5-7,9-15H2,1-4H3
InChIKeyASFBLHGMMJIATA-UHFFFAOYSA-N
XLogP8.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The IUPAC name of [13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (CID 134867757) is [13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is CC(C)CCCC(C)C1CCC2C3CC=C4C=C(OS(=O)(=O)C(F)(F)F)CCC4C3CCC12C.
What is the InChIKey of [13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The InChIKey is ASFBLHGMMJIATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F3O3S/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(33-34(31,32)27(28,29)30)9-11-21(19)22(23)14-15-26(24,25)4/h8,16-18,21-25H,5-7,9-15H2,1-4H3.
What are the key properties of [13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
[13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate has a molecular weight of 502.68 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [13-methyl-17-(6-methylheptan-2-yl)-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134867757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).