(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C77H96N9O31+ — CID 176842486

About (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 176842486) has the molecular formula C77H96N9O31+ and a molecular weight of 1643.65 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 176842486
• Molecular Formula: C77H96N9O31+
• Molecular Weight: 1643.65 g/mol
• Exact Mass: 1642.62
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)NCCOC)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)NCCOCCOCC[n+]5ccn(C(C)C)n5)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C77H95N9O31/c1-39(2)84-18-17-81(80-84)19-24-109-26-25-108-23-16-79-67(94)47-30-43(12-14-53(47)115-75-63(92)59(88)61(90)65(117-75)73(101)102)38-113-77(104)86-49-34-57(55(107-7)32-45(49)69(96)83-36-41(4)28-51(83)71(86)98)111-21-10-8-9-20-110-56-33-48-44(31-54(56)106-6)68(95)82-35-40(3)27-50(82)70(97)85(48)76(103)112-37-42-11-13-52(46(29-42)66(93)78-15-22-105-5)114-74-62(91)58(87)60(89)64(116-74)72(99)100/h11-14,17-18,29-34,39,50-51,58-65,70-71,74-75,87-92,97-98H,3-4,8-10,15-16,19-28,35-38H2,1-2,5-7H3,(H3-,78,79,93,94,99,100,101,102)/p+1/t50-,51-,58-,59-,60-,61-,62+,63+,64-,65-,70?,71?,74+,75+/m0/s1
• InChIKey: UIKVHQHLOAVZAZ-RHNNGRTPSA-O
• XLogP: 0.27
• TPSA: 517.57 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.65
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 176842486) is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)NCCOC)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)NCCOCCOCC[n+]5ccn(C(C)C)n5)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is UIKVHQHLOAVZAZ-RHNNGRTPSA-O. The full InChI is InChI=1S/C77H95N9O31/c1-39(2)84-18-17-81(80-84)19-24-109-26-25-108-23-16-79-67(94)47-30-43(12-14-53(47)115-75-63(92)59(88)61(90)65(117-75)73(101)102)38-113-77(104)86-49-34-57(55(107-7)32-45(49)69(96)83-36-41(4)28-51(83)71(86)98)111-21-10-8-9-20-110-56-33-48-44(31-54(56)106-6)68(95)82-35-40(3)27-50(82)70(97)85(48)76(103)112-37-42-11-13-52(46(29-42)66(93)78-15-22-105-5)114-74-62(91)58(87)60(89)64(116-74)72(99)100/h11-14,17-18,29-34,39,50-51,58-65,70-71,74-75,87-92,97-98H,3-4,8-10,15-16,19-28,35-38H2,1-2,5-7H3,(H3-,78,79,93,94,99,100,101,102)/p+1/t50-,51-,58-,59-,60-,61-,62+,63+,64-,65-,70?,71?,74+,75+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1643.65 g/mol, XLogP of 0.27, 35 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[2-[2-[2-(3-propan-2-yltriazol-1-ium-1-yl)ethoxy]ethoxy]ethylcarbamoyl]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 176842486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).