(E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid

C42H57F2NO7S — CID 118157477

IUPAC(E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid
SMILESCCCCCCCC1(CCCCCC/C=C/[C@H](C(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)[C@@](O)(CC(F)F)C(=O)O)OCCO1
InChIInChI=1S/C42H57F2NO7S/c1-4-5-6-10-19-26-40(50-28-29-51-40)27-20-11-8-7-9-18-25-34(41(49,38(47)48)30-35(43)44)37(46)45-36(31(2)3)42(52-39(45)53,32-21-14-12-15-22-32)33-23-16-13-17-24-33/h12-18,21-25,31,34-36,49H,4-11,19-20,26-30H2,1-3H3,(H,47,48)/b25-18+/t34-,36+,41+/m1/s1
InChIKeyQDNWYUIMTJNDEE-QGENRJKRSA-N
MW757.98 g/mol
LogP9.19
Rot. Bonds22

About (E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid

(E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid (PubChem CID 118157477) has the molecular formula C42H57F2NO7S and a molecular weight of 757.98 g/mol. Its IUPAC name is (E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid.

Molecular Properties

Compound Name(E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid
PubChem CID118157477
Molecular FormulaC42H57F2NO7S
Molecular Weight757.98 g/mol
Exact Mass757.38
IUPAC Name(E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid
SMILESCCCCCCCC1(CCCCCC/C=C/[C@H](C(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)[C@@](O)(CC(F)F)C(=O)O)OCCO1
InChIInChI=1S/C42H57F2NO7S/c1-4-5-6-10-19-26-40(50-28-29-51-40)27-20-11-8-7-9-18-25-34(41(49,38(47)48)30-35(43)44)37(46)45-36(31(2)3)42(52-39(45)53,32-21-14-12-15-22-32)33-23-16-13-17-24-33/h12-18,21-25,31,34-36,49H,4-11,19-20,26-30H2,1-3H3,(H,47,48)/b25-18+/t34-,36+,41+/m1/s1
InChIKeyQDNWYUIMTJNDEE-QGENRJKRSA-N
XLogP9.19
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.98
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid?
The IUPAC name of (E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid (CID 118157477) is (E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid.
What is the SMILES notation for (E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid?
The canonical SMILES for (E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid is CCCCCCCC1(CCCCCC/C=C/[C@H](C(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)[C@@](O)(CC(F)F)C(=O)O)OCCO1.
What is the InChIKey of (E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid?
The InChIKey is QDNWYUIMTJNDEE-QGENRJKRSA-N. The full InChI is InChI=1S/C42H57F2NO7S/c1-4-5-6-10-19-26-40(50-28-29-51-40)27-20-11-8-7-9-18-25-34(41(49,38(47)48)30-35(43)44)37(46)45-36(31(2)3)42(52-39(45)53,32-21-14-12-15-22-32)33-23-16-13-17-24-33/h12-18,21-25,31,34-36,49H,4-11,19-20,26-30H2,1-3H3,(H,47,48)/b25-18+/t34-,36+,41+/m1/s1.
What are the key properties of (E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid?
(E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid has a molecular weight of 757.98 g/mol, XLogP of 9.19, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-2-(2,2-difluoroethyl)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoic acid is sourced from PubChem (CID 118157477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).