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

C73H101N3O14 — CID 158129905

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

[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;(4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;(4-nitrophenyl) undecyl carbonate (PubChem CID 158129905) has the molecular formula C73H101N3O14 and a molecular weight of 1244.62 g/mol. Its IUPAC name is [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;(4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;(4-nitrophenyl) undecyl carbonate.

Molecular Properties

• Compound Name: [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;(4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;(4-nitrophenyl) undecyl carbonate
• PubChem CID: 158129905
• Molecular Formula: C73H101N3O14
• Molecular Weight: 1244.62 g/mol
• Exact Mass: 1243.73
• IUPAC Name: [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;(4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;(4-nitrophenyl) undecyl carbonate
• SMILES: C=C1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.C=C1CC[C@@]2(O)C3Cc4ccc(OCOC(=O)OCCCCCCCCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.CCCCCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C34H49NO6.C21H25NO3.C18H27NO5/c1-3-4-5-6-7-8-9-10-11-20-38-32(36)40-23-39-27-15-14-26-21-28-34(37)17-16-24(2)31-33(34,29(26)30(27)41-31)18-19-35(28)22-25-12-13-25;1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;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/h14-15,25,28,31,37H,2-13,16-23H2,1H3;4-5,13,16,19,23-24H,1-3,6-11H2;11-14H,2-10,15H2,1H3/t28?,31-,33-,34+;16?,19-,20-,21+;/m00./s1
• InChIKey: FSQJXLMHOMFUMK-YHCUESSCSA-N
• XLogP: 14.98
• TPSA: 209.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.62
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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': '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 [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;(4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;(4-nitrophenyl) undecyl carbonate?

The IUPAC name of [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;(4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;(4-nitrophenyl) undecyl carbonate (CID 158129905) is [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;(4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;(4-nitrophenyl) undecyl carbonate.

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

The canonical SMILES for [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;(4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;(4-nitrophenyl) undecyl carbonate is C=C1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.C=C1CC[C@@]2(O)C3Cc4ccc(OCOC(=O)OCCCCCCCCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.CCCCCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is FSQJXLMHOMFUMK-YHCUESSCSA-N. The full InChI is InChI=1S/C34H49NO6.C21H25NO3.C18H27NO5/c1-3-4-5-6-7-8-9-10-11-20-38-32(36)40-23-39-27-15-14-26-21-28-34(37)17-16-24(2)31-33(34,29(26)30(27)41-31)18-19-35(28)22-25-12-13-25;1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;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/h14-15,25,28,31,37H,2-13,16-23H2,1H3;4-5,13,16,19,23-24H,1-3,6-11H2;11-14H,2-10,15H2,1H3/t28?,31-,33-,34+;16?,19-,20-,21+;/m00./s1.

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

[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;(4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;(4-nitrophenyl) undecyl carbonate has a molecular weight of 1244.62 g/mol, XLogP of 14.98, 29 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl undecyl carbonate;(4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;(4-nitrophenyl) undecyl carbonate is sourced from PubChem (CID 158129905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).