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

C46H58O12 — CID 52944800

IUPAC[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)Cc1ccc(-c3ccccc3)cc1)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C46H58O12/c1-8-11-12-13-17-21-35(48)55-40-38-37(29(5)39(40)56-42(50)28(4)10-3)41-46(53,45(7,52)43(51)57-41)33(54-34(47)18-9-2)27-44(38,6)58-36(49)26-30-22-24-32(25-23-30)31-19-15-14-16-20-31/h10,14-16,19-20,22-25,33,38-41,52-53H,8-9,11-13,17-18,21,26-27H2,1-7H3/b28-10-/t33-,38+,39-,40-,41-,44-,45+,46+/m0/s1
InChIKeyXDSHLRNNHBOXJI-DGKTYNJKSA-N
MW802.96 g/mol
LogP6.82
Rot. Bonds16

About [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[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)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate (PubChem CID 52944800) has the molecular formula C46H58O12 and a molecular weight of 802.96 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[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)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
PubChem CID52944800
Molecular FormulaC46H58O12
Molecular Weight802.96 g/mol
Exact Mass802.39
IUPAC Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)Cc1ccc(-c3ccccc3)cc1)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C46H58O12/c1-8-11-12-13-17-21-35(48)55-40-38-37(29(5)39(40)56-42(50)28(4)10-3)41-46(53,45(7,52)43(51)57-41)33(54-34(47)18-9-2)27-44(38,6)58-36(49)26-30-22-24-32(25-23-30)31-19-15-14-16-20-31/h10,14-16,19-20,22-25,33,38-41,52-53H,8-9,11-13,17-18,21,26-27H2,1-7H3/b28-10-/t33-,38+,39-,40-,41-,44-,45+,46+/m0/s1
InChIKeyXDSHLRNNHBOXJI-DGKTYNJKSA-N
XLogP6.82
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.96
LogP ≤ 56.82
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[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)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[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)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate (CID 52944800) is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[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)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[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)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate is C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)Cc1ccc(-c3ccccc3)cc1)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.
What is the InChIKey of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?
The InChIKey is XDSHLRNNHBOXJI-DGKTYNJKSA-N. The full InChI is InChI=1S/C46H58O12/c1-8-11-12-13-17-21-35(48)55-40-38-37(29(5)39(40)56-42(50)28(4)10-3)41-46(53,45(7,52)43(51)57-41)33(54-34(47)18-9-2)27-44(38,6)58-36(49)26-30-22-24-32(25-23-30)31-19-15-14-16-20-31/h10,14-16,19-20,22-25,33,38-41,52-53H,8-9,11-13,17-18,21,26-27H2,1-7H3/b28-10-/t33-,38+,39-,40-,41-,44-,45+,46+/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[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)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate has a molecular weight of 802.96 g/mol, XLogP of 6.82, 16 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)-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-[2-(4-phenylphenyl)acetyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate is sourced from PubChem (CID 52944800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).