[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate

C42H67NO12 — CID 11051006

IUPAC[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate
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)CCCCCCCCCCCN)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C42H67NO12/c1-8-10-11-17-20-24-32(46)52-36-34-33(28(4)35(36)53-38(47)27(3)9-2)37-42(50,41(7,49)39(48)54-37)30(26-40(34,6)55-29(5)44)51-31(45)23-21-18-15-13-12-14-16-19-22-25-43/h9,30,34-37,49-50H,8,10-26,43H2,1-7H3/b27-9-/t30-,34+,35-,36-,37-,40-,41+,42+/m0/s1
InChIKeyWNSURESAHPHVLD-POZSJJTMSA-N
MW777.99 g/mol
LogP5.99
Rot. Bonds22

About [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate

[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate (PubChem CID 11051006) has the molecular formula C42H67NO12 and a molecular weight of 777.99 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate
PubChem CID11051006
Molecular FormulaC42H67NO12
Molecular Weight777.99 g/mol
Exact Mass777.47
IUPAC Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate
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)CCCCCCCCCCCN)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C42H67NO12/c1-8-10-11-17-20-24-32(46)52-36-34-33(28(4)35(36)53-38(47)27(3)9-2)37-42(50,41(7,49)39(48)54-37)30(26-40(34,6)55-29(5)44)51-31(45)23-21-18-15-13-12-14-16-19-22-25-43/h9,30,34-37,49-50H,8,10-26,43H2,1-7H3/b27-9-/t30-,34+,35-,36-,37-,40-,41+,42+/m0/s1
InChIKeyWNSURESAHPHVLD-POZSJJTMSA-N
XLogP5.99
TPSA197.98 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.99
LogP ≤ 55.99
H-Bond Donors ≤ 53
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-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate 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-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate?
The IUPAC name of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate (CID 11051006) is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate.
What is the SMILES notation for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate?
The canonical SMILES for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate 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)CCCCCCCCCCCN)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.
What is the InChIKey of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate?
The InChIKey is WNSURESAHPHVLD-POZSJJTMSA-N. The full InChI is InChI=1S/C42H67NO12/c1-8-10-11-17-20-24-32(46)52-36-34-33(28(4)35(36)53-38(47)27(3)9-2)37-42(50,41(7,49)39(48)54-37)30(26-40(34,6)55-29(5)44)51-31(45)23-21-18-15-13-12-14-16-19-22-25-43/h9,30,34-37,49-50H,8,10-26,43H2,1-7H3/b27-9-/t30-,34+,35-,36-,37-,40-,41+,42+/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate?
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate has a molecular weight of 777.99 g/mol, XLogP of 5.99, 22 rotatable bonds, 3 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-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-aminododecanoate is sourced from PubChem (CID 11051006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).