(2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol

C23H29NO9 — CID 70281572

About (2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol

(2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol (PubChem CID 70281572) has the molecular formula C23H29NO9 and a molecular weight of 463.48 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol
• PubChem CID: 70281572
• Molecular Formula: C23H29NO9
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.18
• IUPAC Name: (2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol
• SMILES: CN1CC[C@]23c4c5c(OC[C@H]6O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]6O)cc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
• InChI: InChI=1S/C23H29NO9/c1-24-5-4-23-10-2-3-12(25)21(23)33-20-13(26)7-14(9(16(20)23)6-11(10)24)31-8-15-17(27)18(28)19(29)22(30)32-15/h2-3,7,10-12,15,17-19,21-22,25-30H,4-6,8H2,1H3/t10-,11+,12-,15+,17+,18-,19-,21-,22-,23-/m0/s1
• InChIKey: QKKWBAVFNHDEKY-ATOSOOPWSA-N
• XLogP: -1.62
• TPSA: 152.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol?

The IUPAC name of (2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol (CID 70281572) is (2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol.

What is the SMILES notation for (2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol?

The canonical SMILES for (2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol is CN1CC[C@]23c4c5c(OC[C@H]6O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]6O)cc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.

What is the InChIKey of (2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol?

The InChIKey is QKKWBAVFNHDEKY-ATOSOOPWSA-N. The full InChI is InChI=1S/C23H29NO9/c1-24-5-4-23-10-2-3-12(25)21(23)33-20-13(26)7-14(9(16(20)23)6-11(10)24)31-8-15-17(27)18(28)19(29)22(30)32-15/h2-3,7,10-12,15,17-19,21-22,25-30H,4-6,8H2,1H3/t10-,11+,12-,15+,17+,18-,19-,21-,22-,23-/m0/s1.

What are the key properties of (2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol?

(2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol has a molecular weight of 463.48 g/mol, XLogP of -1.62, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 70281572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).