(2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid

C93H134N4O29S3 — CID 173478343

About (2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid

(2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid (PubChem CID 173478343) has the molecular formula C93H134N4O29S3 and a molecular weight of 1868.29 g/mol. Its IUPAC name is (2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid
• PubChem CID: 173478343
• Molecular Formula: C93H134N4O29S3
• Molecular Weight: 1868.29 g/mol
• Exact Mass: 1866.83
• IUPAC Name: (2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCOC(=O)OCCSSC[C@H](CC(=O)[C@H](CNC(=O)CCSC(=O)OCC3c4ccccc4-c4ccccc43)NC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C
• InChI: InChI=1S/C93H134N4O29S3/c1-53-21-13-12-14-22-54(2)76(118-9)46-63-31-29-60(8)93(117,126-63)86(109)88(111)97-35-20-19-27-70(97)90(114)125-77(47-71(99)56(4)42-59(7)82(106)85(120-11)81(105)58(6)41-53)57(5)43-61-30-32-75(78(44-61)119-10)121-36-37-122-91(115)123-38-40-128-129-52-62(89(112)113)45-72(100)69(96-87(110)55(3)28-33-79(103)95-49-73(101)83(107)84(108)74(102)50-98)48-94-80(104)34-39-127-92(116)124-51-68-66-25-17-15-23-64(66)65-24-16-18-26-67(65)68/h12-18,21-26,42,53,55-58,60-63,68-70,73-78,82-85,98,101-102,106-108,117H,19-20,27-41,43-52H2,1-11H3,(H,94,104)(H,95,103)(H,96,110)(H,112,113)/b14-12?,21-13-,54-22?,59-42-/t53-,55+,56-,57-,58-,60-,61+,62+,63+,69+,70+,73+,74-,75-,76+,77+,78-,82-,83-,84-,85+,93-/m1/s1
• InChIKey: QYTAMCFMICTVBK-XOYVWMDTSA-N
• XLogP: 8.04
• TPSA: 489.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.29
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid?

The IUPAC name of (2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid (CID 173478343) is (2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid.

What is the SMILES notation for (2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid?

The canonical SMILES for (2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCOC(=O)OCCSSC[C@H](CC(=O)[C@H](CNC(=O)CCSC(=O)OCC3c4ccccc4-c4ccccc43)NC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C.

What is the InChIKey of (2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid?

The InChIKey is QYTAMCFMICTVBK-XOYVWMDTSA-N. The full InChI is InChI=1S/C93H134N4O29S3/c1-53-21-13-12-14-22-54(2)76(118-9)46-63-31-29-60(8)93(117,126-63)86(109)88(111)97-35-20-19-27-70(97)90(114)125-77(47-71(99)56(4)42-59(7)82(106)85(120-11)81(105)58(6)41-53)57(5)43-61-30-32-75(78(44-61)119-10)121-36-37-122-91(115)123-38-40-128-129-52-62(89(112)113)45-72(100)69(96-87(110)55(3)28-33-79(103)95-49-73(101)83(107)84(108)74(102)50-98)48-94-80(104)34-39-127-92(116)124-51-68-66-25-17-15-23-64(66)65-24-16-18-26-67(65)68/h12-18,21-26,42,53,55-58,60-63,68-70,73-78,82-85,98,101-102,106-108,117H,19-20,27-41,43-52H2,1-11H3,(H,94,104)(H,95,103)(H,96,110)(H,112,113)/b14-12?,21-13-,54-22?,59-42-/t53-,55+,56-,57-,58-,60-,61+,62+,63+,69+,70+,73+,74-,75-,76+,77+,78-,82-,83-,84-,85+,93-/m1/s1.

What are the key properties of (2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid?

(2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid has a molecular weight of 1868.29 g/mol, XLogP of 8.04, 38 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]methyl]-6-[3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoylamino]-5-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxohexanoic acid is sourced from PubChem (CID 173478343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).