[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

C43H54O12 — CID 52941187

IUPAC[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)Cc1ccc(-c3ccccc3)cc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O
InChIInChI=1S/C43H54O12/c1-7-9-10-11-15-19-33(46)52-38-36-35(26(3)37(38)53-34(47)24-28-20-22-30(23-21-28)29-17-13-12-14-18-29)39-43(50,42(6,49)40(48)54-39)31(51-32(45)16-8-2)25-41(36,5)55-27(4)44/h12-14,17-18,20-23,31,36-39,49-50H,7-11,15-16,19,24-25H2,1-6H3/t31-,36+,37-,38-,39-,41-,42+,43+/m0/s1
InChIKeyWFOZBPGEJMYMEN-XKMOGLOPSA-N
MW762.89 g/mol
LogP5.87
Rot. Bonds15

About [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate (PubChem CID 52941187) has the molecular formula C43H54O12 and a molecular weight of 762.89 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
PubChem CID52941187
Molecular FormulaC43H54O12
Molecular Weight762.89 g/mol
Exact Mass762.36
IUPAC Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)Cc1ccc(-c3ccccc3)cc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O
InChIInChI=1S/C43H54O12/c1-7-9-10-11-15-19-33(46)52-38-36-35(26(3)37(38)53-34(47)24-28-20-22-30(23-21-28)29-17-13-12-14-18-29)39-43(50,42(6,49)40(48)54-39)31(51-32(45)16-8-2)25-41(36,5)55-27(4)44/h12-14,17-18,20-23,31,36-39,49-50H,7-11,15-16,19,24-25H2,1-6H3/t31-,36+,37-,38-,39-,41-,42+,43+/m0/s1
InChIKeyWFOZBPGEJMYMEN-XKMOGLOPSA-N
XLogP5.87
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.89
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?
The IUPAC name of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate (CID 52941187) is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate.
What is the SMILES notation for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?
The canonical SMILES for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate is CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)Cc1ccc(-c3ccccc3)cc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O.
What is the InChIKey of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?
The InChIKey is WFOZBPGEJMYMEN-XKMOGLOPSA-N. The full InChI is InChI=1S/C43H54O12/c1-7-9-10-11-15-19-33(46)52-38-36-35(26(3)37(38)53-34(47)24-28-20-22-30(23-21-28)29-17-13-12-14-18-29)39-43(50,42(6,49)40(48)54-39)31(51-32(45)16-8-2)25-41(36,5)55-27(4)44/h12-14,17-18,20-23,31,36-39,49-50H,7-11,15-16,19,24-25H2,1-6H3/t31-,36+,37-,38-,39-,41-,42+,43+/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate has a molecular weight of 762.89 g/mol, XLogP of 5.87, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-8-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate is sourced from PubChem (CID 52941187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).