(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C54H66N6O20 — CID 129180433

About (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 129180433) has the molecular formula C54H66N6O20 and a molecular weight of 1119.14 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 129180433
• Molecular Formula: C54H66N6O20
• Molecular Weight: 1119.14 g/mol
• Exact Mass: 1118.43
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=C1C[C@H]2C=Nc3cc(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)NCCOCCOCCON)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C54H66N6O20/c1-29-18-32-25-57-36-23-42(40(71-3)21-33(36)49(65)58(32)26-29)75-11-6-5-7-12-76-43-24-37-34(22-41(43)72-4)50(66)59-27-30(2)19-38(59)51(67)60(37)54(70)77-28-31-8-9-39(79-53-46(63)44(61)45(62)47(80-53)52(68)69)35(20-31)48(64)56-10-13-73-14-15-74-16-17-78-55/h8-9,20-25,32,38,44-47,51,53,61-63,67H,1-2,5-7,10-19,26-28,55H2,3-4H3,(H,56,64)(H,68,69)/t32-,38-,44-,45-,46+,47-,51?,53+/m0/s1
• InChIKey: HXLSMQZJUOCWLD-BRKWTZJNSA-N
• XLogP: 1.99
• TPSA: 338.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.14
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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 (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 129180433) is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)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-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C1C[C@H]2C=Nc3cc(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)NCCOCCOCCON)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is HXLSMQZJUOCWLD-BRKWTZJNSA-N. The full InChI is InChI=1S/C54H66N6O20/c1-29-18-32-25-57-36-23-42(40(71-3)21-33(36)49(65)58(32)26-29)75-11-6-5-7-12-76-43-24-37-34(22-41(43)72-4)50(66)59-27-30(2)19-38(59)51(67)60(37)54(70)77-28-31-8-9-39(79-53-46(63)44(61)45(62)47(80-53)52(68)69)35(20-31)48(64)56-10-13-73-14-15-74-16-17-78-55/h8-9,20-25,32,38,44-47,51,53,61-63,67H,1-2,5-7,10-19,26-28,55H2,3-4H3,(H,56,64)(H,68,69)/t32-,38-,44-,45-,46+,47-,51?,53+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1119.14 g/mol, XLogP of 1.99, 25 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[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-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 129180433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).