(6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

C42H50N4O10 — CID 163463346

About (6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

(6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 163463346) has the molecular formula C42H50N4O10 and a molecular weight of 770.88 g/mol. Its IUPAC name is (6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

• Compound Name: (6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• PubChem CID: 163463346
• Molecular Formula: C42H50N4O10
• Molecular Weight: 770.88 g/mol
• Exact Mass: 770.35
• IUPAC Name: (6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
• SMILES: C=C1c2cc(OC)c(OCc3cccc(COc4cc5c(cc4OC)C(=C)N4CCC[C@H]4[C@H](O)N5C(=O)OC(C)(C)C)c3)cc2N(C(=O)O)C(O)[C@@H]2CCCN12
• InChI: InChI=1S/C42H50N4O10/c1-24-28-18-34(52-6)36(20-32(28)45(40(49)50)38(47)30-13-9-15-43(24)30)54-22-26-11-8-12-27(17-26)23-55-37-21-33-29(19-35(37)53-7)25(2)44-16-10-14-31(44)39(48)46(33)41(51)56-42(3,4)5/h8,11-12,17-21,30-31,38-39,47-48H,1-2,9-10,13-16,22-23H2,3-7H3,(H,49,50)/t30-,31-,38?,39-/m0/s1
• InChIKey: BQMNEZJXBNZIHK-XXZKEDPRSA-N
• XLogP: 6.62
• TPSA: 153.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.88
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The IUPAC name of (6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 163463346) is (6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

What is the SMILES notation for (6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The canonical SMILES for (6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is C=C1c2cc(OC)c(OCc3cccc(COc4cc5c(cc4OC)C(=C)N4CCC[C@H]4[C@H](O)N5C(=O)OC(C)(C)C)c3)cc2N(C(=O)O)C(O)[C@@H]2CCCN12.

What is the InChIKey of (6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

The InChIKey is BQMNEZJXBNZIHK-XXZKEDPRSA-N. The full InChI is InChI=1S/C42H50N4O10/c1-24-28-18-34(52-6)36(20-32(28)45(40(49)50)38(47)30-13-9-15-43(24)30)54-22-26-11-8-12-27(17-26)23-55-37-21-33-29(19-35(37)53-7)25(2)44-16-10-14-31(44)39(48)46(33)41(51)56-42(3,4)5/h8,11-12,17-21,30-31,38-39,47-48H,1-2,9-10,13-16,22-23H2,3-7H3,(H,49,50)/t30-,31-,38?,39-/m0/s1.

What are the key properties of (6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?

(6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 770.88 g/mol, XLogP of 6.62, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-11-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methoxy]-6-hydroxy-2-methoxy-11-methylidene-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 163463346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).