(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C85H104N4O35 — CID 165036532

About (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 165036532) has the molecular formula C85H104N4O35 and a molecular weight of 1741.76 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 165036532
• Molecular Formula: C85H104N4O35
• Molecular Weight: 1741.76 g/mol
• Exact Mass: 1740.65
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=C1C[C@H]2C(O)C(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)NCCOCCOCCOC)c3)c3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C(O)N6C(=O)OCc5ccc(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)c(C(=O)CCCOC)c5)cc(OCCOCCOCCOCC(=O)O)c4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C85H104N4O35/c1-45-26-59-70(94)69(82(106)119-39-49-10-12-64(123-84-75(99)72(96)73(97)76(124-84)81(104)105)57(33-49)77(100)86-13-15-111-18-19-112-17-16-109-5)53-34-65(47(3)28-54(53)78(101)87(59)37-45)117-41-50-29-51(31-52(30-50)116-25-24-114-21-20-113-22-23-115-44-68(92)93)42-118-67-36-58-55(35-66(67)110-6)79(102)88-38-46(2)27-60(88)80(103)89(58)85(107)121-40-48-9-11-63(56(32-48)61(90)8-7-14-108-4)122-83-74(98)71(95)62(91)43-120-83/h9-12,28-36,59-60,62,69-76,80,83-84,91,94-99,103H,1-2,7-8,13-27,37-44H2,3-6H3,(H,86,100)(H,92,93)(H,104,105)/t59-,60-,62+,69?,70?,71-,72-,73-,74+,75+,76-,80?,83-,84+/m0/s1
• InChIKey: UTVKHCYCLIHSIX-QRFZMHLVSA-N
• XLogP: 2.00
• TPSA: 517.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 44
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.76
LogP ≤ 5	2.00
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 165036532) is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C1C[C@H]2C(O)C(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)NCCOCCOCCOC)c3)c3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C(O)N6C(=O)OCc5ccc(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)c(C(=O)CCCOC)c5)cc(OCCOCCOCCOCC(=O)O)c4)c(C)cc3C(=O)N2C1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is UTVKHCYCLIHSIX-QRFZMHLVSA-N. The full InChI is InChI=1S/C85H104N4O35/c1-45-26-59-70(94)69(82(106)119-39-49-10-12-64(123-84-75(99)72(96)73(97)76(124-84)81(104)105)57(33-49)77(100)86-13-15-111-18-19-112-17-16-109-5)53-34-65(47(3)28-54(53)78(101)87(59)37-45)117-41-50-29-51(31-52(30-50)116-25-24-114-21-20-113-22-23-115-44-68(92)93)42-118-67-36-58-55(35-66(67)110-6)79(102)88-38-46(2)27-60(88)80(103)89(58)85(107)121-40-48-9-11-63(56(32-48)61(90)8-7-14-108-4)122-83-74(98)71(95)62(91)43-120-83/h9-12,28-36,59-60,62,69-76,80,83-84,91,94-99,103H,1-2,7-8,13-27,37-44H2,3-6H3,(H,86,100)(H,92,93)(H,104,105)/t59-,60-,62+,69?,70?,71-,72-,73-,74+,75+,76-,80?,83-,84+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1741.76 g/mol, XLogP of 2.00, 44 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[[3-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]ethoxy]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-5-carbonyl]oxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 165036532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).