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

C37H55NO14 — CID 118699205

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-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]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-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate (PubChem CID 118699205) has the molecular formula C37H55NO14 and a molecular weight of 737.84 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-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]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-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
• PubChem CID: 118699205
• Molecular Formula: C37H55NO14
• Molecular Weight: 737.84 g/mol
• Exact Mass: 737.36
• 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-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
• SMILES: 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)CNC(=O)OC(C)(C)C)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
• InChI: InChI=1S/C37H55NO14/c1-11-13-14-15-16-17-24(40)48-29-27-26(21(4)28(29)49-31(42)20(3)12-2)30-37(46,36(10,45)32(43)50-30)23(18-35(27,9)51-22(5)39)47-25(41)19-38-33(44)52-34(6,7)8/h12,23,27-30,45-46H,11,13-19H2,1-10H3,(H,38,44)/b20-12-/t23-,27+,28-,29-,30-,35-,36+,37+/m0/s1
• InChIKey: DFPIRODNRVDLLM-YMRPGSCJSA-N
• XLogP: 3.65
• TPSA: 210.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.84
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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'}

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-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]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-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate (CID 118699205) 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-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]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-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]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-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]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)CNC(=O)OC(C)(C)C)[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-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?

The InChIKey is DFPIRODNRVDLLM-YMRPGSCJSA-N. The full InChI is InChI=1S/C37H55NO14/c1-11-13-14-15-16-17-24(40)48-29-27-26(21(4)28(29)49-31(42)20(3)12-2)30-37(46,36(10,45)32(43)50-30)23(18-35(27,9)51-22(5)39)47-25(41)19-38-33(44)52-34(6,7)8/h12,23,27-30,45-46H,11,13-19H2,1-10H3,(H,38,44)/b20-12-/t23-,27+,28-,29-,30-,35-,36+,37+/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-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]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-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate has a molecular weight of 737.84 g/mol, XLogP of 3.65, 13 rotatable bonds, 3 hydrogen bond donors, and 14 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-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate is sourced from PubChem (CID 118699205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).