(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid

C30H40N2O12 — CID 131880463

About (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid

(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid (PubChem CID 131880463) has the molecular formula C30H40N2O12 and a molecular weight of 620.65 g/mol. Its IUPAC name is (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid.

Molecular Properties

• Compound Name: (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid
• PubChem CID: 131880463
• Molecular Formula: C30H40N2O12
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.26
• IUPAC Name: (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid
• SMILES: COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C23H26N2O4.C7H14O8/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;2-6,8-13H,1H2,(H,14,15)/t13-,18-,19-,21-,22-,23+;2-,3-,4+,5-,6-/m01/s1
• InChIKey: OHNOBELUELYGNH-VBODINGOSA-N
• XLogP: -2.02
• TPSA: 209.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid?

The IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid (CID 131880463) is (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid.

What is the SMILES notation for (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid?

The canonical SMILES for (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid is COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid?

The InChIKey is OHNOBELUELYGNH-VBODINGOSA-N. The full InChI is InChI=1S/C23H26N2O4.C7H14O8/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;2-6,8-13H,1H2,(H,14,15)/t13-,18-,19-,21-,22-,23+;2-,3-,4+,5-,6-/m01/s1.

What are the key properties of (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid?

(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid has a molecular weight of 620.65 g/mol, XLogP of -2.02, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid is sourced from PubChem (CID 131880463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).