S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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

C110H136IN11O34S3 — CID 146236399

About S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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 146236399) has the molecular formula C110H136IN11O34S3 and a molecular weight of 2379.45 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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 Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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: 146236399
• Molecular Formula: C110H136IN11O34S3
• Molecular Weight: 2379.45 g/mol
• Exact Mass: 2377.75
• IUPAC Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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
• SMILES: CCN(C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(C)=O)C(C)C)cc1)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#CC=CC#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSS[C@H](C)COC(=O)Nc3ccc4c(C)cc(=O)oc4c3)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
• InChI: InChI=1S/C110H136IN11O34S3/c1-16-122(109(138)148-52-63-35-37-64(38-36-63)116-99(130)74(33-27-44-113-105(112)134)118-101(132)87(55(2)3)119-100(131)73(115-62(10)123)32-24-26-43-114-106(135)147-53-71-69-30-22-20-28-67(69)68-29-21-23-31-70(68)71)75-54-145-82(49-80(75)140-11)154-96-91(128)88(121-156-83-48-76(124)98(61(9)149-83)158-102(133)84-58(6)86(111)94(97(143-14)93(84)141-12)155-103-92(129)95(142-13)90(127)60(8)151-103)59(7)150-104(96)153-78-34-19-17-18-25-42-110(139)50-77(125)89(120-107(136)144-15)85(78)72(110)41-45-157-159-57(5)51-146-108(137)117-65-39-40-66-56(4)46-81(126)152-79(66)47-65/h17-18,20-23,28-31,35-41,46-47,55,57,59-61,71,73-76,78,80,82-83,87-88,90-92,95-96,98,103-104,121,124,127-129,139H,16,24,26-27,32-33,43-45,48-54H2,1-15H3,(H,114,135)(H,115,123)(H,116,130)(H,117,137)(H,118,132)(H,119,131)(H,120,136)(H3,112,113,134)/b18-17?,72-41+/t57-,59-,60+,61-,73+,74+,75+,76+,78+,80+,82+,83+,87+,88-,90+,91+,92-,95-,96-,98-,103+,104+,110+/m1/s1
• InChIKey: JENRQWZASWOWRW-HMLQUALPSA-N
• XLogP: 9.25
• TPSA: 604.34 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 38
• Rotatable Bonds: 46
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2379.45
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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 146236399) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(C)=O)C(C)C)cc1)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#CC=CC#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSS[C@H](C)COC(=O)Nc3ccc4c(C)cc(=O)oc4c3)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,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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 JENRQWZASWOWRW-HMLQUALPSA-N. The full InChI is InChI=1S/C110H136IN11O34S3/c1-16-122(109(138)148-52-63-35-37-64(38-36-63)116-99(130)74(33-27-44-113-105(112)134)118-101(132)87(55(2)3)119-100(131)73(115-62(10)123)32-24-26-43-114-106(135)147-53-71-69-30-22-20-28-67(69)68-29-21-23-31-70(68)71)75-54-145-82(49-80(75)140-11)154-96-91(128)88(121-156-83-48-76(124)98(61(9)149-83)158-102(133)84-58(6)86(111)94(97(143-14)93(84)141-12)155-103-92(129)95(142-13)90(127)60(8)151-103)59(7)150-104(96)153-78-34-19-17-18-25-42-110(139)50-77(125)89(120-107(136)144-15)85(78)72(110)41-45-157-159-57(5)51-146-108(137)117-65-39-40-66-56(4)46-81(126)152-79(66)47-65/h17-18,20-23,28-31,35-41,46-47,55,57,59-61,71,73-76,78,80,82-83,87-88,90-92,95-96,98,103-104,121,124,127-129,139H,16,24,26-27,32-33,43-45,48-54H2,1-15H3,(H,114,135)(H,115,123)(H,116,130)(H,117,137)(H,118,132)(H,119,131)(H,120,136)(H3,112,113,134)/b18-17?,72-41+/t57-,59-,60+,61-,73+,74+,75+,76+,78+,80+,82+,83+,87+,88-,90+,91+,92-,95-,96-,98-,103+,104+,110+/m1/s1.

What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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 2379.45 g/mol, XLogP of 9.25, 46 rotatable bonds, 15 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-[[(2R)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyloxy]propan-2-yl]disulfanyl]ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-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 146236399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).