(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate

C69H93N3O16 — CID 157451940

About (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate

(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate (PubChem CID 157451940) has the molecular formula C69H93N3O16 and a molecular weight of 1220.51 g/mol. Its IUPAC name is (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate.

Molecular Properties

• Compound Name: (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate
• PubChem CID: 157451940
• Molecular Formula: C69H93N3O16
• Molecular Weight: 1220.51 g/mol
• Exact Mass: 1219.66
• IUPAC Name: (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate
• SMILES: CCCCCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.CCCCCCCCCOC(=O)OCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314.O=C1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C31H43NO7.C20H23NO4.C18H27NO5/c1-2-3-4-5-6-7-8-17-36-29(34)38-20-37-24-12-11-22-18-25-31(35)14-13-23(33)28-30(31,26(22)27(24)39-28)15-16-32(25)19-21-9-10-21;22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;1-2-3-4-5-6-7-8-9-10-15-23-18(20)24-17-13-11-16(12-14-17)19(21)22/h11-12,21,25,28,35H,2-10,13-20H2,1H3;3-4,11,15,18,22,24H,1-2,5-10H2;11-14H,2-10,15H2,1H3/t25?,28-,30-,31+;15?,18-,19-,20+;/m00./s1
• InChIKey: BSXDPEVRNUSLID-HAENVOJTSA-N
• XLogP: 12.23
• TPSA: 243.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.51
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate?

The IUPAC name of (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate (CID 157451940) is (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate.

What is the SMILES notation for (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate?

The canonical SMILES for (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate is CCCCCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.CCCCCCCCCOC(=O)OCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314.O=C1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

What is the InChIKey of (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate?

The InChIKey is BSXDPEVRNUSLID-HAENVOJTSA-N. The full InChI is InChI=1S/C31H43NO7.C20H23NO4.C18H27NO5/c1-2-3-4-5-6-7-8-17-36-29(34)38-20-37-24-12-11-22-18-25-31(35)14-13-23(33)28-30(31,26(22)27(24)39-28)15-16-32(25)19-21-9-10-21;22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;1-2-3-4-5-6-7-8-9-10-15-23-18(20)24-17-13-11-16(12-14-17)19(21)22/h11-12,21,25,28,35H,2-10,13-20H2,1H3;3-4,11,15,18,22,24H,1-2,5-10H2;11-14H,2-10,15H2,1H3/t25?,28-,30-,31+;15?,18-,19-,20+;/m00./s1.

What are the key properties of (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate?

(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate has a molecular weight of 1220.51 g/mol, XLogP of 12.23, 27 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl nonyl carbonate;(4-nitrophenyl) undecyl carbonate is sourced from PubChem (CID 157451940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).