(3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C82H102N6O32 — CID 164997451

About (3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 164997451) has the molecular formula C82H102N6O32 and a molecular weight of 1683.73 g/mol. Its IUPAC name is (3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 164997451
• Molecular Formula: C82H102N6O32
• Molecular Weight: 1683.73 g/mol
• Exact Mass: 1682.65
• IUPAC Name: (3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=C1CC2C(O)N(C(=O)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CCCOC)c3)c3cc(OCc4cc(COc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5C(O)N6C(=O)OCc5ccc(OC6OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c(C(=O)CCCOCCOCCON)c5)cc(OCCOCCOCCN)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C82H102N6O32/c1-44-26-58-76(99)87(81(103)115-40-48-11-13-64(119-80-72(96)69(93)70(94)73(120-80)78(101)102)55(33-48)61(90)9-7-16-107-18-20-110-23-25-117-84)56-35-65(46(3)28-52(56)74(97)85(58)37-44)112-41-49-29-50(31-51(30-49)111-24-22-109-21-19-108-17-14-83)42-113-67-36-57-53(34-66(67)106-5)75(98)86-38-45(2)27-59(86)77(100)88(57)82(104)116-39-47-10-12-63(54(32-47)60(89)8-6-15-105-4)118-79-71(95)68(92)62(91)43-114-79/h10-13,28-36,58-59,62,68-73,76-77,79-80,91-96,99-100H,1-2,6-9,14-27,37-43,83-84H2,3-5H3,(H,101,102)/t58-,59?,62+,68-,69-,70-,71+,72+,73?,76?,77?,79-,80?/m0/s1
• InChIKey: OJWFHFKLSIHMJA-PVTSIGNESA-N
• XLogP: 2.61
• TPSA: 514.24 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 41
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.73
LogP ≤ 5	2.61
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 164997451) is (3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C1CC2C(O)N(C(=O)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CCCOC)c3)c3cc(OCc4cc(COc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5C(O)N6C(=O)OCc5ccc(OC6OC(C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c(C(=O)CCCOCCOCCON)c5)cc(OCCOCCOCCN)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is OJWFHFKLSIHMJA-PVTSIGNESA-N. The full InChI is InChI=1S/C82H102N6O32/c1-44-26-58-76(99)87(81(103)115-40-48-11-13-64(119-80-72(96)69(93)70(94)73(120-80)78(101)102)55(33-48)61(90)9-7-16-107-18-20-110-23-25-117-84)56-35-65(46(3)28-52(56)74(97)85(58)37-44)112-41-49-29-50(31-51(30-49)111-24-22-109-21-19-108-17-14-83)42-113-67-36-57-53(34-66(67)106-5)75(98)86-38-45(2)27-59(86)77(100)88(57)82(104)116-39-47-10-12-63(54(32-47)60(89)8-6-15-105-4)118-79-71(95)68(92)62(91)43-114-79/h10-13,28-36,58-59,62,68-73,76-77,79-80,91-96,99-100H,1-2,6-9,14-27,37-43,83-84H2,3-5H3,(H,101,102)/t58-,59?,62+,68-,69-,70-,71+,72+,73?,76?,77?,79-,80?/m0/s1.

What are the key properties of (3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1683.73 g/mol, XLogP of 2.61, 41 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-6-[4-[[(6aS)-3-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[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]phenyl]methoxy]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[4-[2-(2-aminooxyethoxy)ethoxy]butanoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 164997451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).