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

C38H56O13 — CID 71655677

IUPAC[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-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(C)=O)C[C@H](OC(=O)CCC)[C@@]1(OC(=O)CCC)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C38H56O13/c1-10-14-15-16-17-20-27(41)47-32-30-29(23(6)31(32)48-34(43)22(5)13-4)33-38(51-28(42)19-12-3,37(9,45)35(44)49-33)25(46-26(40)18-11-2)21-36(30,8)50-24(7)39/h13,25,30-33,45H,10-12,14-21H2,1-9H3/b22-13-/t25-,30+,31-,32-,33-,36-,37+,38+/m0/s1
InChIKeyARWTVHVQANENHV-OEPDNIQBSA-N
MW720.85 g/mol
LogP5.28
Rot. Bonds16

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

[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate (PubChem CID 71655677) has the molecular formula C38H56O13 and a molecular weight of 720.85 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-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-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
PubChem CID71655677
Molecular FormulaC38H56O13
Molecular Weight720.85 g/mol
Exact Mass720.37
IUPAC Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-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(C)=O)C[C@H](OC(=O)CCC)[C@@]1(OC(=O)CCC)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C38H56O13/c1-10-14-15-16-17-20-27(41)47-32-30-29(23(6)31(32)48-34(43)22(5)13-4)33-38(51-28(42)19-12-3,37(9,45)35(44)49-33)25(46-26(40)18-11-2)21-36(30,8)50-24(7)39/h13,25,30-33,45H,10-12,14-21H2,1-9H3/b22-13-/t25-,30+,31-,32-,33-,36-,37+,38+/m0/s1
InChIKeyARWTVHVQANENHV-OEPDNIQBSA-N
XLogP5.28
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.85
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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)-6-acetyloxy-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-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-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-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-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate (CID 71655677) is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-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-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-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-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-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(C)=O)C[C@H](OC(=O)CCC)[C@@]1(OC(=O)CCC)[C@H]2OC(=O)[C@@]1(C)O.
What is the InChIKey of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?
The InChIKey is ARWTVHVQANENHV-OEPDNIQBSA-N. The full InChI is InChI=1S/C38H56O13/c1-10-14-15-16-17-20-27(41)47-32-30-29(23(6)31(32)48-34(43)22(5)13-4)33-38(51-28(42)19-12-3,37(9,45)35(44)49-33)25(46-26(40)18-11-2)21-36(30,8)50-24(7)39/h13,25,30-33,45H,10-12,14-21H2,1-9H3/b22-13-/t25-,30+,31-,32-,33-,36-,37+,38+/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate has a molecular weight of 720.85 g/mol, XLogP of 5.28, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3a,4-di(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate is sourced from PubChem (CID 71655677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).