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

C33H48O12 — CID 153317013

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

[(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate (PubChem CID 153317013) has the molecular formula C33H48O12 and a molecular weight of 636.74 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate.

Molecular Properties

• Compound Name: [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate
• PubChem CID: 153317013
• Molecular Formula: C33H48O12
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.31
• IUPAC Name: [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate
• SMILES: C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@H]1OC(=O)CCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)[C@@H](C)CC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
• InChI: InChI=1S/C33H48O12/c1-10-13-14-15-22(35)42-26-24-23(19(6)25(26)43-29(37)18(5)12-3)27-33(40,32(9,39)30(38)44-27)21(41-28(36)17(4)11-2)16-31(24,8)45-20(7)34/h12,17,21,24-27,39-40H,10-11,13-16H2,1-9H3/b18-12-/t17-,21-,24+,25-,26+,27-,31-,32+,33+/m0/s1
• InChIKey: DURLSQKDWYDAMY-BNSDDCTRSA-N
• XLogP: 3.39
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate?

The IUPAC name of [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate (CID 153317013) is [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate.

What is the SMILES notation for [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate?

The canonical SMILES for [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate is C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@H]1OC(=O)CCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)[C@@H](C)CC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.

What is the InChIKey of [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate?

The InChIKey is DURLSQKDWYDAMY-BNSDDCTRSA-N. The full InChI is InChI=1S/C33H48O12/c1-10-13-14-15-22(35)42-26-24-23(19(6)25(26)43-29(37)18(5)12-3)27-33(40,32(9,39)30(38)44-27)21(41-28(36)17(4)11-2)16-31(24,8)45-20(7)34/h12,17,21,24-27,39-40H,10-11,13-16H2,1-9H3/b18-12-/t17-,21-,24+,25-,26+,27-,31-,32+,33+/m0/s1.

What are the key properties of [(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate?

[(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate has a molecular weight of 636.74 g/mol, XLogP of 3.39, 11 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,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate is sourced from PubChem (CID 153317013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).