[(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate

C36H50O11 — CID 23786397

About [(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate

[(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate (PubChem CID 23786397) has the molecular formula C36H50O11 and a molecular weight of 658.78 g/mol. Its IUPAC name is [(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate
• PubChem CID: 23786397
• Molecular Formula: C36H50O11
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.34
• IUPAC Name: [(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate
• SMILES: C=C(C(=O)O[C@H]1C/C=C(\C)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C/1C)[C@@H]1CCC(=C)[C@@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]2C1
• InChI: InChI=1S/C36H50O11/c1-16-7-10-26(18(3)12-28-30(25(38)11-16)21(6)35(43)45-28)44-34(42)19(4)22-9-8-17(2)23-14-27(20(5)24(23)13-22)46-36-33(41)32(40)31(39)29(15-37)47-36/h7,12,21-33,36-41H,2,4-5,8-11,13-15H2,1,3,6H3/b16-7+,18-12+/t21-,22+,23-,24-,25-,26-,27-,28+,29+,30+,31+,32-,33+,36+/m0/s1
• InChIKey: ANZPQLWRNZZVMK-QELUSVALSA-N
• XLogP: 2.41
• TPSA: 172.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate?

The IUPAC name of [(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate (CID 23786397) is [(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate.

What is the SMILES notation for [(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate?

The canonical SMILES for [(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate is C=C(C(=O)O[C@H]1C/C=C(\C)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C/1C)[C@@H]1CCC(=C)[C@@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]2C1.

What is the InChIKey of [(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate?

The InChIKey is ANZPQLWRNZZVMK-QELUSVALSA-N. The full InChI is InChI=1S/C36H50O11/c1-16-7-10-26(18(3)12-28-30(25(38)11-16)21(6)35(43)45-28)44-34(42)19(4)22-9-8-17(2)23-14-27(20(5)24(23)13-22)46-36-33(41)32(40)31(39)29(15-37)47-36/h7,12,21-33,36-41H,2,4-5,8-11,13-15H2,1,3,6H3/b16-7+,18-12+/t21-,22+,23-,24-,25-,26-,27-,28+,29+,30+,31+,32-,33+,36+/m0/s1.

What are the key properties of [(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate?

[(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate has a molecular weight of 658.78 g/mol, XLogP of 2.41, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,4S,6E,9S,10E,11aR)-4-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-[(2S,3aR,5R,8aR)-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate is sourced from PubChem (CID 23786397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).