S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C115H178IN11O39S3 — CID 122641557

IUPACS-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILESCCN(C(C)=O)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C/CSSC(C)(C)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc3ccc(NC[C@H](CCCNC(N)=O)NC[C@@H](NCCCCCCN4C(=O)C=CC4=O)C(C)C)cc3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@H]2O)C[C@@H]1OC
InChIInChI=1S/C115H178IN11O39S3/c1-16-126(78(8)128)84-72-158-92(67-88(84)142-11)164-105-100(135)97(125-166-93-66-85(129)107(77(7)160-93)168-108(137)94-74(4)96(116)103(106(145-14)102(94)143-12)165-109-101(136)104(144-13)99(134)76(6)162-109)75(5)161-110(105)163-87-27-21-17-18-22-36-115(141)68-86(130)98(124-113(140)146-15)95(87)82(115)35-65-167-169-114(9,10)37-34-89(131)119-40-43-147-45-47-149-49-51-151-53-55-153-57-59-155-61-63-157-64-62-156-60-58-154-56-54-152-52-50-150-48-46-148-44-41-121-112(139)159-71-79-28-30-80(31-29-79)122-69-81(26-25-39-120-111(117)138)123-70-83(73(2)3)118-38-23-19-20-24-42-127-90(132)32-33-91(127)133/h17-18,28-33,35,73,75-77,81,83-85,87-88,92-93,97,99-101,104-105,107,109-110,118,122-123,125,129,134-136,141H,16,19-20,23-26,34,37-72H2,1-15H3,(H,119,131)(H,121,139)(H,124,140)(H3,117,120,138)/b18-17-,82-35-/t75-,76+,77-,81+,83-,84+,85+,87+,88+,92+,93+,97-,99+,100-,101-,104-,105-,107-,109+,110+,115+/m1/s1
InChIKeyROZXXZRCCDTJDX-FQKXOAGTSA-N
MW2561.83 g/mol
LogP5.88
Rot. Bonds82

About S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 122641557) has the molecular formula C115H178IN11O39S3 and a molecular weight of 2561.83 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
PubChem CID122641557
Molecular FormulaC115H178IN11O39S3
Molecular Weight2561.83 g/mol
Exact Mass2560.05
IUPAC NameS-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
SMILESCCN(C(C)=O)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C/CSSC(C)(C)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc3ccc(NC[C@H](CCCNC(N)=O)NC[C@@H](NCCCCCCN4C(=O)C=CC4=O)C(C)C)cc3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@H]2O)C[C@@H]1OC
InChIInChI=1S/C115H178IN11O39S3/c1-16-126(78(8)128)84-72-158-92(67-88(84)142-11)164-105-100(135)97(125-166-93-66-85(129)107(77(7)160-93)168-108(137)94-74(4)96(116)103(106(145-14)102(94)143-12)165-109-101(136)104(144-13)99(134)76(6)162-109)75(5)161-110(105)163-87-27-21-17-18-22-36-115(141)68-86(130)98(124-113(140)146-15)95(87)82(115)35-65-167-169-114(9,10)37-34-89(131)119-40-43-147-45-47-149-49-51-151-53-55-153-57-59-155-61-63-157-64-62-156-60-58-154-56-54-152-52-50-150-48-46-148-44-41-121-112(139)159-71-79-28-30-80(31-29-79)122-69-81(26-25-39-120-111(117)138)123-70-83(73(2)3)118-38-23-19-20-24-42-127-90(132)32-33-91(127)133/h17-18,28-33,35,73,75-77,81,83-85,87-88,92-93,97,99-101,104-105,107,109-110,118,122-123,125,129,134-136,141H,16,19-20,23-26,34,37-72H2,1-15H3,(H,119,131)(H,121,139)(H,124,140)(H3,117,120,138)/b18-17-,82-35-/t75-,76+,77-,81+,83-,84+,85+,87+,88+,92+,93+,97-,99+,100-,101-,104-,105-,107-,109+,110+,115+/m1/s1
InChIKeyROZXXZRCCDTJDX-FQKXOAGTSA-N
XLogP5.88
TPSA614.27 Ų
H-Bond Donors14
H-Bond Acceptors46
Rotatable Bonds82
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002561.83
LogP ≤ 55.88
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The IUPAC name of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 122641557) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.
What is the SMILES notation for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The canonical SMILES for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CCN(C(C)=O)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C/CSSC(C)(C)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc3ccc(NC[C@H](CCCNC(N)=O)NC[C@@H](NCCCCCCN4C(=O)C=CC4=O)C(C)C)cc3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@H]2O)C[C@@H]1OC.
What is the InChIKey of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
The InChIKey is ROZXXZRCCDTJDX-FQKXOAGTSA-N. The full InChI is InChI=1S/C115H178IN11O39S3/c1-16-126(78(8)128)84-72-158-92(67-88(84)142-11)164-105-100(135)97(125-166-93-66-85(129)107(77(7)160-93)168-108(137)94-74(4)96(116)103(106(145-14)102(94)143-12)165-109-101(136)104(144-13)99(134)76(6)162-109)75(5)161-110(105)163-87-27-21-17-18-22-36-115(141)68-86(130)98(124-113(140)146-15)95(87)82(115)35-65-167-169-114(9,10)37-34-89(131)119-40-43-147-45-47-149-49-51-151-53-55-153-57-59-155-61-63-157-64-62-156-60-58-154-56-54-152-52-50-150-48-46-148-44-41-121-112(139)159-71-79-28-30-80(31-29-79)122-69-81(26-25-39-120-111(117)138)123-70-83(73(2)3)118-38-23-19-20-24-42-127-90(132)32-33-91(127)133/h17-18,28-33,35,73,75-77,81,83-85,87-88,92-93,97,99-101,104-105,107,109-110,118,122-123,125,129,134-136,141H,16,19-20,23-26,34,37-72H2,1-15H3,(H,119,131)(H,121,139)(H,124,140)(H3,117,120,138)/b18-17-,82-35-/t75-,76+,77-,81+,83-,84+,85+,87+,88+,92+,93+,97-,99+,100-,101-,104-,105-,107-,109+,110+,115+/m1/s1.
What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?
S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 2561.83 g/mol, XLogP of 5.88, 82 rotatable bonds, 14 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13Z)-13-[2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 122641557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).