[(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate

C42H49NO9 — CID 163486772

About [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate

[(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate (PubChem CID 163486772) has the molecular formula C42H49NO9 and a molecular weight of 711.85 g/mol. Its IUPAC name is [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate.

Molecular Properties

• Compound Name: [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate
• PubChem CID: 163486772
• Molecular Formula: C42H49NO9
• Molecular Weight: 711.85 g/mol
• Exact Mass: 711.34
• IUPAC Name: [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate
• SMILES: O=C(Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)C(CC2CC2)CCC314)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C42H49NO9/c44-27-10-13-41(47)26-18-24-5-7-29(34-32(24)39(41,36(27)51-34)12-9-23(26)17-21-1-2-21)49-38(46)50-30-8-6-25-19-31-42(48)14-11-28(45)37-40(42,33(25)35(30)52-37)15-16-43(31)20-22-3-4-22/h5-8,21-23,26-28,31,36-37,44-45,47-48H,1-4,9-20H2/t23?,26-,27-,28-,31?,36-,37-,39?,40-,41+,42+/m0/s1
• InChIKey: CJFBBYVFOGMMMO-DIFRXTRBSA-N
• XLogP: 4.46
• TPSA: 138.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.85
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate?

The IUPAC name of [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate (CID 163486772) is [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate.

What is the SMILES notation for [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate?

The canonical SMILES for [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate is O=C(Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)C(CC2CC2)CCC314)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate?

The InChIKey is CJFBBYVFOGMMMO-DIFRXTRBSA-N. The full InChI is InChI=1S/C42H49NO9/c44-27-10-13-41(47)26-18-24-5-7-29(34-32(24)39(41,36(27)51-34)12-9-23(26)17-21-1-2-21)49-38(46)50-30-8-6-25-19-31-42(48)14-11-28(45)37-40(42,33(25)35(30)52-37)15-16-43(31)20-22-3-4-22/h5-8,21-23,26-28,31,36-37,44-45,47-48H,1-4,9-20H2/t23?,26-,27-,28-,31?,36-,37-,39?,40-,41+,42+/m0/s1.

What are the key properties of [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate?

[(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate has a molecular weight of 711.85 g/mol, XLogP of 4.46, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(5S,13R,14S,17R)-4-(cyclopropylmethyl)-14,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] carbonate is sourced from PubChem (CID 163486772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).