(4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate

C35H44N4O11 — CID 139196916

About (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate

(4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 139196916) has the molecular formula C35H44N4O11 and a molecular weight of 696.75 g/mol. Its IUPAC name is (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

• Compound Name: (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate
• PubChem CID: 139196916
• Molecular Formula: C35H44N4O11
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.30
• IUPAC Name: (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate
• SMILES: CO.CO.COc1cc2c(cc1OC)[C@@]13CC[NH+]4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]
• InChI: InChI=1S/C23H26N2O4.C10H10N2O5.2CH4O/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;1-6(10(14)15)11-9(13)7-3-2-4-8(5-7)12(16)17;2*1-2/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;2-6H,1H3,(H,11,13)(H,14,15);2*2H,1H3/t13-,18-,19-,21-,22-,23+;6-;;/m00../s1
• InChIKey: WHRQUFZUYKRQCA-RMVPOQJSSA-N
• XLogP: -0.63
• TPSA: 205.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate?

The IUPAC name of (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate (CID 139196916) is (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate.

What is the SMILES notation for (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate?

The canonical SMILES for (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate is CO.CO.COc1cc2c(cc1OC)[C@@]13CC[NH+]4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-].

What is the InChIKey of (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate?

The InChIKey is WHRQUFZUYKRQCA-RMVPOQJSSA-N. The full InChI is InChI=1S/C23H26N2O4.C10H10N2O5.2CH4O/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;1-6(10(14)15)11-9(13)7-3-2-4-8(5-7)12(16)17;2*1-2/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;2-6H,1H3,(H,11,13)(H,14,15);2*2H,1H3/t13-,18-,19-,21-,22-,23+;6-;;/m00../s1.

What are the key properties of (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate?

(4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 696.75 g/mol, XLogP of -0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,6,7,8,13a,15,15a,15b,16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one;methanol;(2S)-2-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 139196916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).