methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate

C37H34N10O9S5 — CID 162402706

IUPACmethyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate
SMILESC/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)OC)cs3)nc2-c2csc(n2)[C@H](CO)NC(=O)c2csc(n2)[C@H]([C@@H](C)O)NC(=O)c2csc1n2
InChIInChI=1S/C37H34N10O9S5/c1-5-17-33-43-23(11-59-33)30(53)47-26(15(3)50)36-44-21(12-61-36)28(51)40-19(8-48)35-41-20(9-58-35)27-16(6-7-18(38-27)34-45-24(13-60-34)37(55)56-4)32-42-22(10-57-32)29(52)46-25(14(2)49)31(54)39-17/h5-7,9-15,19,25-26,48-50H,8H2,1-4H3,(H,39,54)(H,40,51)(H,46,52)(H,47,53)/b17-5-/t14-,15-,19+,25+,26+/m1/s1
InChIKeyZLXLFSGHIADKQN-CSVLLONUSA-N
MW923.07 g/mol
LogP3.44
Rot. Bonds5

About methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate

methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate (PubChem CID 162402706) has the molecular formula C37H34N10O9S5 and a molecular weight of 923.07 g/mol. Its IUPAC name is methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate
PubChem CID162402706
Molecular FormulaC37H34N10O9S5
Molecular Weight923.07 g/mol
Exact Mass922.11
IUPAC Namemethyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate
SMILESC/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)OC)cs3)nc2-c2csc(n2)[C@H](CO)NC(=O)c2csc(n2)[C@H]([C@@H](C)O)NC(=O)c2csc1n2
InChIInChI=1S/C37H34N10O9S5/c1-5-17-33-43-23(11-59-33)30(53)47-26(15(3)50)36-44-21(12-61-36)28(51)40-19(8-48)35-41-20(9-58-35)27-16(6-7-18(38-27)34-45-24(13-60-34)37(55)56-4)32-42-22(10-57-32)29(52)46-25(14(2)49)31(54)39-17/h5-7,9-15,19,25-26,48-50H,8H2,1-4H3,(H,39,54)(H,40,51)(H,46,52)(H,47,53)/b17-5-/t14-,15-,19+,25+,26+/m1/s1
InChIKeyZLXLFSGHIADKQN-CSVLLONUSA-N
XLogP3.44
TPSA280.73 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.07
LogP ≤ 53.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

GE-2270A
CID 16186054
Amythiamicin A
CID 198789
1-[2-[2-[35-[Hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
CID 16129640
(2S)-1-[(4S)-2-[2-[(18S,25S)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
CID 16178623
2-[2-[(12R,19R,26Z,29S)-26-ethylidene-12,29-bis[(1S)-1-hydroxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-17,24,34,38-tetrathia-6,10,13,20,27,30,35,36,37-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,10,15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
CID 44574212
Micrococcin P2
CID 145720572
Amythiamicin D
CID 198793
Amythiamicin C
CID 198794
Amythiamicin B
CID 198795
Thiocillin I
CID 6446118
Thiocillin II
CID 6446119
3-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]amino]-3-oxopropanoic acid
CID 25099218

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate (CID 162402706) is methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate is C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)OC)cs3)nc2-c2csc(n2)[C@H](CO)NC(=O)c2csc(n2)[C@H]([C@@H](C)O)NC(=O)c2csc1n2.
What is the InChIKey of methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZLXLFSGHIADKQN-CSVLLONUSA-N. The full InChI is InChI=1S/C37H34N10O9S5/c1-5-17-33-43-23(11-59-33)30(53)47-26(15(3)50)36-44-21(12-61-36)28(51)40-19(8-48)35-41-20(9-58-35)27-16(6-7-18(38-27)34-45-24(13-60-34)37(55)56-4)32-42-22(10-57-32)29(52)46-25(14(2)49)31(54)39-17/h5-7,9-15,19,25-26,48-50H,8H2,1-4H3,(H,39,54)(H,40,51)(H,46,52)(H,47,53)/b17-5-/t14-,15-,19+,25+,26+/m1/s1.
What are the key properties of methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate?
methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 923.07 g/mol, XLogP of 3.44, 5 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(12S,19S,26Z,29S)-26-ethylidene-19,29-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 162402706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).