methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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

C103H146IN7O31S3 — CID 157305018

About methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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 157305018) has the molecular formula C103H146IN7O31S3 and a molecular weight of 2201.42 g/mol. Its IUPAC name is methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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: 157305018
• Molecular Formula: C103H146IN7O31S3
• Molecular Weight: 2201.42 g/mol
• Exact Mass: 2199.83
• IUPAC Name: methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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)CCCOCCOCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)CC(C(C)(C)C)C4=O)C(C)C)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/C103H146IN7O31S3/c1-56(2)84(109-76(117)30-22-20-24-41-111-77(118)51-71(95(111)124)101(10,11)12)72(114)49-65(27-25-39-106-99(105)126)94(123)108-67-33-31-64(32-34-67)54-135-100(127)107-40-43-133-45-44-132-42-26-28-68(113)35-38-102(13,14)145-143-46-36-70-82-69(50-78(119)129-15)74(116)53-103(70,128)37-23-19-18-21-29-75(82)139-98-92(140-79-47-57(3)66(55-134-79)48-58(4)112)87(121)85(61(7)137-98)110-142-80-52-73(115)93(63(9)136-80)144-96(125)81-59(5)83(104)90(60(6)89(81)130-16)141-97-88(122)91(131-17)86(120)62(8)138-97/h18-19,31-34,36,56-57,61-63,65-66,71,73,75,79-80,84-88,91-93,97-98,110,115,120-122,128H,20,22,24-28,30,35,38-55H2,1-17H3,(H,107,127)(H,108,123)(H,109,117)(H3,105,106,126)/b19-18-,70-36-/t57?,61?,62?,63?,65-,66?,71?,73?,75+,79?,80?,84+,85?,86?,87?,88?,91?,92?,93?,97?,98?,103+/m1/s1
• InChIKey: MXHIAWOPWMHVJF-CSTKASLQSA-N
• XLogP: 9.66
• TPSA: 524.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 53
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.42
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

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-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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 157305018) is methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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)CCCOCCOCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)CC(C(C)(C)C)C4=O)C(C)C)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-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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 MXHIAWOPWMHVJF-CSTKASLQSA-N. The full InChI is InChI=1S/C103H146IN7O31S3/c1-56(2)84(109-76(117)30-22-20-24-41-111-77(118)51-71(95(111)124)101(10,11)12)72(114)49-65(27-25-39-106-99(105)126)94(123)108-67-33-31-64(32-34-67)54-135-100(127)107-40-43-133-45-44-132-42-26-28-68(113)35-38-102(13,14)145-143-46-36-70-82-69(50-78(119)129-15)74(116)53-103(70,128)37-23-19-18-21-29-75(82)139-98-92(140-79-47-57(3)66(55-134-79)48-58(4)112)87(121)85(61(7)137-98)110-142-80-52-73(115)93(63(9)136-80)144-96(125)81-59(5)83(104)90(60(6)89(81)130-16)141-97-88(122)91(131-17)86(120)62(8)138-97/h18-19,31-34,36,56-57,61-63,65-66,71,73,75,79-80,84-88,91-93,97-98,110,115,120-122,128H,20,22,24-28,30,35,38-55H2,1-17H3,(H,107,127)(H,108,123)(H,109,117)(H3,105,106,126)/b19-18-,70-36-/t57?,61?,62?,63?,65-,66?,71?,73?,75+,79?,80?,84+,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-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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 2201.42 g/mol, XLogP of 9.66, 53 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,4Z,8S,13Z)-13-[2-[[8-[2-[2-[[4-[[(2R,5S)-5-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]-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 157305018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).