methyl 2-[(1R,4Z,8S,13E)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

C89H125IN8O29S3 — CID 158412151

About methyl 2-[(1R,4Z,8S,13E)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

methyl 2-[(1R,4Z,8S,13E)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (PubChem CID 158412151) has the molecular formula C89H125IN8O29S3 and a molecular weight of 1994.11 g/mol. Its IUPAC name is methyl 2-[(1R,4Z,8S,13E)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,4Z,8S,13E)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• PubChem CID: 158412151
• Molecular Formula: C89H125IN8O29S3
• Molecular Weight: 1994.11 g/mol
• Exact Mass: 1992.68
• IUPAC Name: methyl 2-[(1R,4Z,8S,13E)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
• SMILES: CCN(C(=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)CC(N)=O)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/C89H125IN8O29S3/c1-16-98(87(112)120-43-51-27-29-54(30-28-51)95-81(108)53(25-23-34-94-86(93)111)37-58(100)70(45(2)3)96-82(109)52(36-46(4)99)24-20-22-33-91)57-44-119-65(40-62(57)114-11)125-78-73(106)71(48(6)122-85(78)124-61-26-19-17-18-21-32-89(113)41-60(102)55(38-64(104)115-12)68(61)56(89)31-35-128-130-88(9,10)42-63(92)103)97-127-66-39-59(101)80(50(8)121-66)129-83(110)67-47(5)69(90)76(79(118-15)75(67)116-13)126-84-74(107)77(117-14)72(105)49(7)123-84/h17-18,27-31,45,48-50,52-53,57,59,61-62,65-66,70-74,77-78,80,84-85,97,101,105-107,113H,16,20,22-25,33-44,91H2,1-15H3,(H2,92,103)(H,95,108)(H,96,109)(H3,93,94,111)/b18-17-,56-31+/t48-,49+,50-,52-,53-,57+,59+,61+,62+,65+,66+,70+,71-,72+,73+,74-,77-,78-,80-,84+,85+,89+/m1/s1
• InChIKey: GZLGCFBQAZISKJ-DVFRBVSGSA-N
• XLogP: 5.70
• TPSA: 530.49 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 45
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1994.11
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	12
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': '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)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The IUPAC name of methyl 2-[(1R,4Z,8S,13E)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (CID 158412151) is methyl 2-[(1R,4Z,8S,13E)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-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)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The canonical SMILES for methyl 2-[(1R,4Z,8S,13E)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is CCN(C(=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)CC(N)=O)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)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

The InChIKey is GZLGCFBQAZISKJ-DVFRBVSGSA-N. The full InChI is InChI=1S/C89H125IN8O29S3/c1-16-98(87(112)120-43-51-27-29-54(30-28-51)95-81(108)53(25-23-34-94-86(93)111)37-58(100)70(45(2)3)96-82(109)52(36-46(4)99)24-20-22-33-91)57-44-119-65(40-62(57)114-11)125-78-73(106)71(48(6)122-85(78)124-61-26-19-17-18-21-32-89(113)41-60(102)55(38-64(104)115-12)68(61)56(89)31-35-128-130-88(9,10)42-63(92)103)97-127-66-39-59(101)80(50(8)121-66)129-83(110)67-47(5)69(90)76(79(118-15)75(67)116-13)126-84-74(107)77(117-14)72(105)49(7)123-84/h17-18,27-31,45,48-50,52-53,57,59,61-62,65-66,70-74,77-78,80,84-85,97,101,105-107,113H,16,20,22-25,33-44,91H2,1-15H3,(H2,92,103)(H,95,108)(H,96,109)(H3,93,94,111)/b18-17-,56-31+/t48-,49+,50-,52-,53-,57+,59+,61+,62+,65+,66+,70+,71-,72+,73+,74-,77-,78-,80-,84+,85+,89+/m1/s1.

What are the key properties of methyl 2-[(1R,4Z,8S,13E)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?

methyl 2-[(1R,4Z,8S,13E)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate has a molecular weight of 1994.11 g/mol, XLogP of 5.70, 45 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,4Z,8S,13E)-13-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)disulfanyl]ethylidene]-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is sourced from PubChem (CID 158412151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).