S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate

C30H41N3O8S2 — CID 91218133

IUPACS-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=C[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CSC(C)=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C30H41N3O8S2/c1-18(2)28-25(36)16-27(38)41-22(12-8-9-13-42-19(3)34)15-26(37)31-23(14-21-10-6-5-7-11-21)29(39)32-24(30(40)33-28)17-43-20(4)35/h5-8,10-12,18,22-25,28,36H,9,13-17H2,1-4H3,(H,31,37)(H,32,39)(H,33,40)/t22-,23-,24-,25+,28-/m1/s1
InChIKeyQSOLTPUKBKBFQS-MCGNWXOFSA-N
MW635.81 g/mol
LogP1.91
Rot. Bonds9

About S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate

S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate (PubChem CID 91218133) has the molecular formula C30H41N3O8S2 and a molecular weight of 635.81 g/mol. Its IUPAC name is S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate
PubChem CID91218133
Molecular FormulaC30H41N3O8S2
Molecular Weight635.81 g/mol
Exact Mass635.23
IUPAC NameS-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=C[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CSC(C)=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C30H41N3O8S2/c1-18(2)28-25(36)16-27(38)41-22(12-8-9-13-42-19(3)34)15-26(37)31-23(14-21-10-6-5-7-11-21)29(39)32-24(30(40)33-28)17-43-20(4)35/h5-8,10-12,18,22-25,28,36H,9,13-17H2,1-4H3,(H,31,37)(H,32,39)(H,33,40)/t22-,23-,24-,25+,28-/m1/s1
InChIKeyQSOLTPUKBKBFQS-MCGNWXOFSA-N
XLogP1.91
TPSA167.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.81
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate with MolForge

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Related Compounds

S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate
CID 122193366
(6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 86630475
benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate
CID 123497931
tert-butyl 3-[[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]methyl]indole-1-carboxylate
CID 88864688
(2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
CID 59223122
(2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
CID 71575596
S-[(E)-4-[(6R,9S,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate
CID 23648187
S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate
CID 73387468
(1S,5S,6R,9S,15E,20R)-6,20-dibenzyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone;(2S,6R,9S,12R,13S)-6,12-dibenzyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
CID 161153974
(6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone
CID 58257068
(2S,6R,9S,12R,13S)-2-[1-(4-benzhydrylphenyl)-4-sulfanylbut-1-enyl]-13-hydroxy-12-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
CID 90963583
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
CID 144798015

Frequently Asked Questions

What is the IUPAC name of S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate (CID 91218133) is S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate is CC(=O)SCCC=C[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CSC(C)=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O1.
What is the InChIKey of S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate?
The InChIKey is QSOLTPUKBKBFQS-MCGNWXOFSA-N. The full InChI is InChI=1S/C30H41N3O8S2/c1-18(2)28-25(36)16-27(38)41-22(12-8-9-13-42-19(3)34)15-26(37)31-23(14-21-10-6-5-7-11-21)29(39)32-24(30(40)33-28)17-43-20(4)35/h5-8,10-12,18,22-25,28,36H,9,13-17H2,1-4H3,(H,31,37)(H,32,39)(H,33,40)/t22-,23-,24-,25+,28-/m1/s1.
What are the key properties of S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate?
S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate has a molecular weight of 635.81 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate is sourced from PubChem (CID 91218133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).