methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

C103H138IN7O29S3 — CID 161237662

About methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (PubChem CID 161237662) has the molecular formula C103H138IN7O29S3 and a molecular weight of 2161.36 g/mol. Its IUPAC name is methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• PubChem CID: 161237662
• Molecular Formula: C103H138IN7O29S3
• Molecular Weight: 2161.36 g/mol
• Exact Mass: 2159.77
• IUPAC Name: methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• SMILES: COC(=O)CC1=C2/C(=C/CSSC(C)(C)CCC(=O)CCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCCN4C(=O)CC(C(C)(C)C)C4=O)cc3)[C@](O)(C#C/C=C\C#C[C@@H]2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(C)c4OC)C(C)O3)C(O)C2OC2CC(C)C(CC(C)=O)CO2)CC1=O
• InChI: InChI=1S/C103H138IN7O29S3/c1-56-46-80(132-55-66(56)47-57(2)112)138-92-87(121)85(110-140-81-52-74(115)93(62(7)134-81)142-96(125)82-58(3)84(104)90(59(4)89(82)130-14)139-97-88(122)91(131-15)86(120)61(6)136-97)60(5)135-98(92)137-76-32-22-16-17-24-40-103(128)53-75(116)69(50-79(119)129-13)83(76)70(103)39-45-141-143-102(11,12)41-38-68(113)31-27-43-107-100(127)133-54-64-34-36-67(37-35-64)108-94(123)65(30-26-42-106-99(105)126)49-73(114)72(48-63-28-20-18-21-29-63)109-77(117)33-23-19-25-44-111-78(118)51-71(95(111)124)101(8,9)10/h16-18,20-21,28-29,34-37,39,56,60-62,65-66,71-72,74,76,80-81,85-88,91-93,97-98,110,115,120-122,128H,19,23,25-27,30-31,33,38,41-55H2,1-15H3,(H,107,127)(H,108,123)(H,109,117)(H3,105,106,126)/b17-16-,70-39-/t56?,60?,61?,62?,65-,66?,71?,72+,74?,76+,80?,81?,85?,86?,87?,88?,91?,92?,93?,97?,98?,103+/m1/s1
• InChIKey: CANJSWIILGCBND-OHKRPSBPSA-N
• XLogP: 10.21
• TPSA: 506.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 48
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2161.36
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The IUPAC name of methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (CID 161237662) is methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.

What is the SMILES notation for methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The canonical SMILES for methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is COC(=O)CC1=C2/C(=C/CSSC(C)(C)CCC(=O)CCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCCN4C(=O)CC(C(C)(C)C)C4=O)cc3)[C@](O)(C#C/C=C\C#C[C@@H]2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(C)c4OC)C(C)O3)C(O)C2OC2CC(C)C(CC(C)=O)CO2)CC1=O.

What is the InChIKey of methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The InChIKey is CANJSWIILGCBND-OHKRPSBPSA-N. The full InChI is InChI=1S/C103H138IN7O29S3/c1-56-46-80(132-55-66(56)47-57(2)112)138-92-87(121)85(110-140-81-52-74(115)93(62(7)134-81)142-96(125)82-58(3)84(104)90(59(4)89(82)130-14)139-97-88(122)91(131-15)86(120)61(6)136-97)60(5)135-98(92)137-76-32-22-16-17-24-40-103(128)53-75(116)69(50-79(119)129-13)83(76)70(103)39-45-141-143-102(11,12)41-38-68(113)31-27-43-107-100(127)133-54-64-34-36-67(37-35-64)108-94(123)65(30-26-42-106-99(105)126)49-73(114)72(48-63-28-20-18-21-29-63)109-77(117)33-23-19-25-44-111-78(118)51-71(95(111)124)101(8,9)10/h16-18,20-21,28-29,34-37,39,56,60-62,65-66,71-72,74,76,80-81,85-88,91-93,97-98,110,115,120-122,128H,19,23,25-27,30-31,33,38,41-55H2,1-15H3,(H,107,127)(H,108,123)(H,109,117)(H3,105,106,126)/b17-16-,70-39-/t56?,60?,61?,62?,65-,66?,71?,72+,74?,76+,80?,81?,85?,86?,87?,88?,91?,92?,93?,97?,98?,103+/m1/s1.

What are the key properties of methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate has a molecular weight of 2161.36 g/mol, XLogP of 10.21, 48 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-4-oxo-6-phenylhexanoyl]amino]phenyl]methoxycarbonylamino]-2-methyl-5-oxooctan-2-yl]disulfanyl]ethylidene]-8-[5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2-methoxy-3,6-dimethylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyl-3-[4-methyl-5-(2-oxopropyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is sourced from PubChem (CID 161237662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).