[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-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

C47H62F2O5S2 — CID 140514524

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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESCC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)C(F)(F)S(=O)(=O)OS(c5ccccc5)(c5ccccc5)c5ccccc5)CCC4(C)C3CCC12C
InChIInChI=1S/C47H62F2O5S2/c1-33(2)16-15-17-34(3)41-26-27-42-40-25-24-35-32-36(28-30-45(35,4)43(40)29-31-46(41,42)5)53-44(50)47(48,49)56(51,52)54-55(37-18-9-6-10-19-37,38-20-11-7-12-21-38)39-22-13-8-14-23-39/h6-14,18-23,33-36,40-43H,15-17,24-32H2,1-5H3
InChIKeyPLCZFKNQDHSEOM-UHFFFAOYSA-N
MW809.14 g/mol
LogP12.86
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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

[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-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (PubChem CID 140514524) has the molecular formula C47H62F2O5S2 and a molecular weight of 809.14 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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.

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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
PubChem CID140514524
Molecular FormulaC47H62F2O5S2
Molecular Weight809.14 g/mol
Exact Mass808.40
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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESCC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)C(F)(F)S(=O)(=O)OS(c5ccccc5)(c5ccccc5)c5ccccc5)CCC4(C)C3CCC12C
InChIInChI=1S/C47H62F2O5S2/c1-33(2)16-15-17-34(3)41-26-27-42-40-25-24-35-32-36(28-30-45(35,4)43(40)29-31-46(41,42)5)53-44(50)47(48,49)56(51,52)54-55(37-18-9-6-10-19-37,38-20-11-7-12-21-38)39-22-13-8-14-23-39/h6-14,18-23,33-36,40-43H,15-17,24-32H2,1-5H3
InChIKeyPLCZFKNQDHSEOM-UHFFFAOYSA-N
XLogP12.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.14
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate with MolForge

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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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (CID 140514524) 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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.
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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)C(F)(F)S(=O)(=O)OS(c5ccccc5)(c5ccccc5)c5ccccc5)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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The InChIKey is PLCZFKNQDHSEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62F2O5S2/c1-33(2)16-15-17-34(3)41-26-27-42-40-25-24-35-32-36(28-30-45(35,4)43(40)29-31-46(41,42)5)53-44(50)47(48,49)56(51,52)54-55(37-18-9-6-10-19-37,38-20-11-7-12-21-38)39-22-13-8-14-23-39/h6-14,18-23,33-36,40-43H,15-17,24-32H2,1-5H3.
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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
[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-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate has a molecular weight of 809.14 g/mol, XLogP of 12.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 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] 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is sourced from PubChem (CID 140514524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).