[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate

C33H39NO12S — CID 11636087

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 11636087) has the molecular formula C33H39NO12S and a molecular weight of 673.74 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 11636087
• Molecular Formula: C33H39NO12S
• Molecular Weight: 673.74 g/mol
• Exact Mass: 673.22
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](SC2C=CC3C4Cc5ccc(OC(C)=O)c6c5C3(CCN4C)C2O6)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C33H39NO12S/c1-15(35)40-14-24-28(42-17(3)37)29(43-18(4)38)30(44-19(5)39)32(45-24)47-25-10-8-21-22-13-20-7-9-23(41-16(2)36)27-26(20)33(21,31(25)46-27)11-12-34(22)6/h7-10,21-22,24-25,28-32H,11-14H2,1-6H3/t21?,22?,24-,25?,28-,29+,30-,31?,32+,33?/m1/s1
• InChIKey: XXIWLAROSAAJRD-REUJAUPTSA-N
• XLogP: 2.24
• TPSA: 153.20 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.74
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate (CID 11636087) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SC2C=CC3C4Cc5ccc(OC(C)=O)c6c5C3(CCN4C)C2O6)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate?

The InChIKey is XXIWLAROSAAJRD-REUJAUPTSA-N. The full InChI is InChI=1S/C33H39NO12S/c1-15(35)40-14-24-28(42-17(3)37)29(43-18(4)38)30(44-19(5)39)32(45-24)47-25-10-8-21-22-13-20-7-9-23(41-16(2)36)27-26(20)33(21,31(25)46-27)11-12-34(22)6/h7-10,21-22,24-25,28-32H,11-14H2,1-6H3/t21?,22?,24-,25?,28-,29+,30-,31?,32+,33?/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 673.74 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11636087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).