tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one

C85H122N2O12S2 — CID 158288098

IUPACtert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one
SMILESCCCCCCCC1(CCCCCC/C=C/CC(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)OCCO1.CCCCCCCC1(CCCCCC/C=C/[C@H](C(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)[C@@](O)(CCOC)C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C47H69NO8S.C38H53NO4S/c1-8-9-10-14-23-30-45(53-34-35-54-45)31-24-15-12-11-13-22-29-39(46(51,32-33-52-7)42(50)55-44(4,5)6)41(49)48-40(36(2)3)47(56-43(48)57,37-25-18-16-19-26-37)38-27-20-17-21-28-38;1-4-5-6-11-20-27-37(41-29-30-42-37)28-21-12-9-7-8-10-19-26-34(40)39-35(31(2)3)38(43-36(39)44,32-22-15-13-16-23-32)33-24-17-14-18-25-33/h16-22,25-29,36,39-40,51H,8-15,23-24,30-35H2,1-7H3;10,13-19,22-25,31,35H,4-9,11-12,20-21,26-30H2,1-3H3/b29-22+;19-10+/t39-,40+,46+;35-/m10/s1
InChIKeyGLAKMVQLUBNNEA-DKUDVIRSSA-N
MW1428.05 g/mol
LogP19.31
Rot. Bonds41

About tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one

tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one (PubChem CID 158288098) has the molecular formula C85H122N2O12S2 and a molecular weight of 1428.05 g/mol. Its IUPAC name is tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one.

Molecular Properties

Compound Nametert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one
PubChem CID158288098
Molecular FormulaC85H122N2O12S2
Molecular Weight1428.05 g/mol
Exact Mass1426.84
IUPAC Nametert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one
SMILESCCCCCCCC1(CCCCCC/C=C/CC(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)OCCO1.CCCCCCCC1(CCCCCC/C=C/[C@H](C(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)[C@@](O)(CCOC)C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C47H69NO8S.C38H53NO4S/c1-8-9-10-14-23-30-45(53-34-35-54-45)31-24-15-12-11-13-22-29-39(46(51,32-33-52-7)42(50)55-44(4,5)6)41(49)48-40(36(2)3)47(56-43(48)57,37-25-18-16-19-26-37)38-27-20-17-21-28-38;1-4-5-6-11-20-27-37(41-29-30-42-37)28-21-12-9-7-8-10-19-26-34(40)39-35(31(2)3)38(43-36(39)44,32-22-15-13-16-23-32)33-24-17-14-18-25-33/h16-22,25-29,36,39-40,51H,8-15,23-24,30-35H2,1-7H3;10,13-19,22-25,31,35H,4-9,11-12,20-21,26-30H2,1-3H3/b29-22+;19-10+/t39-,40+,46+;35-/m10/s1
InChIKeyGLAKMVQLUBNNEA-DKUDVIRSSA-N
XLogP19.31
TPSA151.76 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.05
LogP ≤ 519.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

Analyze tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one with MolForge

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Related Compounds

tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-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-enoate
CID 123697930
(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one
CID 59850503
(E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate
CID 154438876
(E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxy-2-propylundec-4-enoic acid
CID 118157659
(E,2S,3S)-2-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-heptylsulfanyl-2-hydroxyundec-4-enoic acid
CID 118157350
tert-butyl (Z,2S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-2-hydroxy-11-[2-(4-phenylbutyl)-1,3-dioxolan-2-yl]-2-propylundec-3-enoate
CID 123831154
(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one
CID 118260172
(2S,3S)-3-tert-butyl-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoic acid
CID 158274529
tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
CID 90060104
tert-butyl (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
CID 123917820
ditert-butyl 2-[(E,1S)-9-(2-heptyl-1,3-dioxolan-2-yl)-1-hydroxynon-2-enyl]-2-(2-hydroxypropan-2-yloxy)butanedioate
CID 70857469
tert-butyl (2S,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
CID 123982374

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one?
The IUPAC name of tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one (CID 158288098) is tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one.
What is the SMILES notation for tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one?
The canonical SMILES for tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one is CCCCCCCC1(CCCCCC/C=C/CC(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)OCCO1.CCCCCCCC1(CCCCCC/C=C/[C@H](C(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)[C@@](O)(CCOC)C(=O)OC(C)(C)C)OCCO1.
What is the InChIKey of tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one?
The InChIKey is GLAKMVQLUBNNEA-DKUDVIRSSA-N. The full InChI is InChI=1S/C47H69NO8S.C38H53NO4S/c1-8-9-10-14-23-30-45(53-34-35-54-45)31-24-15-12-11-13-22-29-39(46(51,32-33-52-7)42(50)55-44(4,5)6)41(49)48-40(36(2)3)47(56-43(48)57,37-25-18-16-19-26-37)38-27-20-17-21-28-38;1-4-5-6-11-20-27-37(41-29-30-42-37)28-21-12-9-7-8-10-19-26-34(40)39-35(31(2)3)38(43-36(39)44,32-22-15-13-16-23-32)33-24-17-14-18-25-33/h16-22,25-29,36,39-40,51H,8-15,23-24,30-35H2,1-7H3;10,13-19,22-25,31,35H,4-9,11-12,20-21,26-30H2,1-3H3/b29-22+;19-10+/t39-,40+,46+;35-/m10/s1.
What are the key properties of tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one?
tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one has a molecular weight of 1428.05 g/mol, XLogP of 19.31, 41 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S,3S)-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-hydroxy-2-(2-methoxyethyl)undec-4-enoate;(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one is sourced from PubChem (CID 158288098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).