S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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

C97H143IN12O29S3 — CID 146253965

About S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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 146253965) has the molecular formula C97H143IN12O29S3 and a molecular weight of 2164.37 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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 Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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: 146253965
• Molecular Formula: C97H143IN12O29S3
• Molecular Weight: 2164.37 g/mol
• Exact Mass: 2162.83
• IUPAC Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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
• SMILES: C/C=C\C#CC12C(NC(=O)OC)C(=O)C[C@](O)(/C(=C/CSSC(C)(C)C)C1[C@H](C)O[C@@H]1O[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](O)[C@H]1O[C@H]1C[C@H](OC)[C@@H](N(CC)C(=O)Nc3ccc(CNC(=O)OCc4ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)C(NC(=O)[C@@H](CCCCN)NC(C)=O)C(C)C)cc4)cc3)CO1)C2(C)C
• InChI: InChI=1S/C97H143IN12O29S3/c1-21-23-25-39-96-70(60(38-42-140-142-94(11,12)13)97(125,95(96,14)15)45-65(113)83(96)108-93(124)130-20)51(6)134-89-80(75(115)73(52(7)135-89)109-139-68-43-64(112)82(54(9)133-68)141-87(120)69-50(5)71(98)78(81(129-19)77(69)127-17)138-88-76(116)79(128-18)74(114)53(8)136-88)137-67-44-66(126-16)63(48-131-67)110(22-2)91(122)105-59-34-30-56(31-35-59)46-102-92(123)132-47-57-32-36-58(37-33-57)104-84(117)62(29-27-41-101-90(100)121)106-86(119)72(49(3)4)107-85(118)61(103-55(10)111)28-24-26-40-99/h21,23,30-38,49,51-54,61-64,66-68,70,72-76,79-80,82-83,88-89,109,112,114-116,125H,22,24,26-29,40-48,99H2,1-20H3,(H,102,123)(H,103,111)(H,104,117)(H,105,122)(H,106,119)(H,107,118)(H,108,124)(H3,100,101,121)/b23-21-,60-38+/t51-,52+,53-,54+,61+,62+,63-,64-,66-,67-,68-,70?,72?,73+,74-,75-,76+,79+,80+,82+,83?,88-,89+,96?,97-/m0/s1
• InChIKey: RDOXPBSZVBJVMG-ZWODIJPRSA-N
• XLogP: 7.51
• TPSA: 564.62 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 43
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2164.37
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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 146253965) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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 C/C=C\C#CC12C(NC(=O)OC)C(=O)C[C@](O)(/C(=C/CSSC(C)(C)C)C1[C@H](C)O[C@@H]1O[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](O)[C@H]1O[C@H]1C[C@H](OC)[C@@H](N(CC)C(=O)Nc3ccc(CNC(=O)OCc4ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)C(NC(=O)[C@@H](CCCCN)NC(C)=O)C(C)C)cc4)cc3)CO1)C2(C)C.

What is the InChIKey of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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 RDOXPBSZVBJVMG-ZWODIJPRSA-N. The full InChI is InChI=1S/C97H143IN12O29S3/c1-21-23-25-39-96-70(60(38-42-140-142-94(11,12)13)97(125,95(96,14)15)45-65(113)83(96)108-93(124)130-20)51(6)134-89-80(75(115)73(52(7)135-89)109-139-68-43-64(112)82(54(9)133-68)141-87(120)69-50(5)71(98)78(81(129-19)77(69)127-17)138-88-76(116)79(128-18)74(114)53(8)136-88)137-67-44-66(126-16)63(48-131-67)110(22-2)91(122)105-59-34-30-56(31-35-59)46-102-92(123)132-47-57-32-36-58(37-33-57)104-84(117)62(29-27-41-101-90(100)121)106-86(119)72(49(3)4)107-85(118)61(103-55(10)111)28-24-26-40-99/h21,23,30-38,49,51-54,61-64,66-68,70,72-76,79-80,82-83,88-89,109,112,114-116,125H,22,24,26-29,40-48,99H2,1-20H3,(H,102,123)(H,103,111)(H,104,117)(H,105,122)(H,106,119)(H,107,118)(H,108,124)(H3,100,101,121)/b23-21-,60-38+/t51-,52+,53-,54+,61+,62+,63-,64-,66-,67-,68-,70?,72?,73+,74-,75-,76+,79+,80+,82+,83?,88-,89+,96?,97-/m0/s1.

What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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 2164.37 g/mol, XLogP of 7.51, 43 rotatable bonds, 16 hydrogen bond donors, and 34 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-[[[4-[[(2R)-2-[[2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]phenyl]carbamoyl-ethylamino]-4-methoxyoxan-2-yl]oxy-6-[(1S)-1-[(1S,7E)-7-[2-(tert-butyldisulfanyl)ethylidene]-1-hydroxy-4-(methoxycarbonylamino)-8,8-dimethyl-3-oxo-5-[(Z)-pent-3-en-1-ynyl]-6-bicyclo[3.2.1]octanyl]ethoxy]-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 146253965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).