[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate

C47H49NO12 — CID 71681213

About [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate

[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate (PubChem CID 71681213) has the molecular formula C47H49NO12 and a molecular weight of 819.90 g/mol. Its IUPAC name is [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate
• PubChem CID: 71681213
• Molecular Formula: C47H49NO12
• Molecular Weight: 819.90 g/mol
• Exact Mass: 819.33
• IUPAC Name: [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate
• SMILES: C=C1C(=O)C=C[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12
• InChI: InChI=1S/C47H49NO12/c1-26-33(51)23-24-46(7)36(26)40(57-28(3)49)47(45(5,6)56)25-34(27(2)35(47)39(41(46)58-29(4)50)60-43(54)32-21-15-10-16-22-32)59-44(55)38(52)37(30-17-11-8-12-18-30)48-42(53)31-19-13-9-14-20-31/h8-24,34,36-41,52,56H,1,25H2,2-7H3,(H,48,53)/t34-,36-,37-,38+,39+,40-,41-,46+,47-/m0/s1
• InChIKey: JVCIQGHPRVNPIL-RQNMKQIJSA-N
• XLogP: 5.33
• TPSA: 191.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.90
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate?

The IUPAC name of [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate (CID 71681213) is [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate.

What is the SMILES notation for [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate?

The canonical SMILES for [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate is C=C1C(=O)C=C[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@]3(C(C)(C)O)[C@@H](OC(C)=O)[C@H]12.

What is the InChIKey of [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate?

The InChIKey is JVCIQGHPRVNPIL-RQNMKQIJSA-N. The full InChI is InChI=1S/C47H49NO12/c1-26-33(51)23-24-46(7)36(26)40(57-28(3)49)47(45(5,6)56)25-34(27(2)35(47)39(41(46)58-29(4)50)60-43(54)32-21-15-10-16-22-32)59-44(55)38(52)37(30-17-11-8-12-18-30)48-42(53)31-19-13-9-14-20-31/h8-24,34,36-41,52,56H,1,25H2,2-7H3,(H,48,53)/t34-,36-,37-,38+,39+,40-,41-,46+,47-/m0/s1.

What are the key properties of [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate?

[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate has a molecular weight of 819.90 g/mol, XLogP of 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate is sourced from PubChem (CID 71681213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).