methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

C101H150IN9O29S3 — CID 147112174

About methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (PubChem CID 147112174) has the molecular formula C101H150IN9O29S3 and a molecular weight of 2177.45 g/mol. Its IUPAC name is methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• PubChem CID: 147112174
• Molecular Formula: C101H150IN9O29S3
• Molecular Weight: 2177.45 g/mol
• Exact Mass: 2175.87
• IUPAC Name: methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• SMILES: CCN(CC(=O)CCCCCCCCCNCCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(C)=O)C(C)C)cc1)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(=O)OC)=C3/C4=C\CSSC(C)C)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/C101H150IN9O29S3/c1-16-111(54-68(113)34-24-20-18-17-19-23-29-43-105-44-31-46-107-100(125)133-55-64-36-38-67(39-37-64)108-94(121)66(33-30-45-106-99(104)124)49-72(114)83(57(2)3)109-95(122)65(48-59(6)112)32-26-28-42-103)71-56-132-78(52-76(71)127-11)138-91-86(119)84(61(8)135-98(91)137-75-35-25-21-22-27-41-101(126)53-74(116)69(50-77(117)128-12)81(75)70(101)40-47-141-143-58(4)5)110-140-79-51-73(115)93(63(10)134-79)142-96(123)80-60(7)82(102)89(92(131-15)88(80)129-13)139-97-87(120)90(130-14)85(118)62(9)136-97/h21-22,36-40,57-58,61-63,65-66,71,73,75-76,78-79,83-87,90-91,93,97-98,105,110,115,118-120,126H,16-20,23-24,26,28-34,42-56,103H2,1-15H3,(H,107,125)(H,108,121)(H,109,122)(H3,104,106,124)/b22-21-,70-40+/t61-,62+,63-,65-,66-,71+,73+,75+,76+,78+,79+,83+,84-,85+,86+,87-,90-,91-,93-,97+,98+,101+/m1/s1
• InChIKey: BMSJOGJBKHWLQK-AFTAZEEESA-N
• XLogP: 8.71
• TPSA: 528.53 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 59
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2177.45
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The IUPAC name of methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (CID 147112174) is methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.

What is the SMILES notation for methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The canonical SMILES for methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is CCN(CC(=O)CCCCCCCCCNCCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(C)=O)C(C)C)cc1)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(=O)OC)=C3/C4=C\CSSC(C)C)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 methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The InChIKey is BMSJOGJBKHWLQK-AFTAZEEESA-N. The full InChI is InChI=1S/C101H150IN9O29S3/c1-16-111(54-68(113)34-24-20-18-17-19-23-29-43-105-44-31-46-107-100(125)133-55-64-36-38-67(39-37-64)108-94(121)66(33-30-45-106-99(104)124)49-72(114)83(57(2)3)109-95(122)65(48-59(6)112)32-26-28-42-103)71-56-132-78(52-76(71)127-11)138-91-86(119)84(61(8)135-98(91)137-75-35-25-21-22-27-41-101(126)53-74(116)69(50-77(117)128-12)81(75)70(101)40-47-141-143-58(4)5)110-140-79-51-73(115)93(63(10)134-79)142-96(123)80-60(7)82(102)89(92(131-15)88(80)129-13)139-97-87(120)90(130-14)85(118)62(9)136-97/h21-22,36-40,57-58,61-63,65-66,71,73,75-76,78-79,83-87,90-91,93,97-98,105,110,115,118-120,126H,16-20,23-24,26,28-34,42-56,103H2,1-15H3,(H,107,125)(H,108,121)(H,109,122)(H3,104,106,124)/b22-21-,70-40+/t61-,62+,63-,65-,66-,71+,73+,75+,76+,78+,79+,83+,84-,85+,86+,87-,90-,91-,93-,97+,98+,101+/m1/s1.

What are the key properties of methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate has a molecular weight of 2177.45 g/mol, XLogP of 8.71, 59 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[11-[3-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]propylamino]-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(propan-2-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is sourced from PubChem (CID 147112174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).