2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate

C47H64O11 — CID 91086219

About 2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate

2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate (PubChem CID 91086219) has the molecular formula C47H64O11 and a molecular weight of 805.02 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate
• PubChem CID: 91086219
• Molecular Formula: C47H64O11
• Molecular Weight: 805.02 g/mol
• Exact Mass: 804.44
• IUPAC Name: 2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate
• SMILES: CC(C=CC1C(C)C(=O)C(=O)CC1(C)C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=CC1=C(C)C(=O)C(OC(=O)OCC(O)C(O)C(O)C(O)CO)CC1(C)C
• InChI: InChI=1S/C47H64O11/c1-29(17-13-19-31(3)21-23-35-33(5)41(52)37(49)25-46(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(53)40(26-47(36,9)10)58-45(56)57-28-39(51)44(55)43(54)38(50)27-48/h11-24,33,35,38-40,43-44,48,50-51,54-55H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21?,24-22?,29-15+,30-16+,31-19?,32-20+
• InChIKey: JXTPEHIYWCAOPT-UZZMXOMVSA-N
• XLogP: 6.65
• TPSA: 187.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.02
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate?

The IUPAC name of 2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate (CID 91086219) is 2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate.

What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate?

The canonical SMILES for 2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate is CC(C=CC1C(C)C(=O)C(=O)CC1(C)C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=CC1=C(C)C(=O)C(OC(=O)OCC(O)C(O)C(O)C(O)CO)CC1(C)C.

What is the InChIKey of 2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate?

The InChIKey is JXTPEHIYWCAOPT-UZZMXOMVSA-N. The full InChI is InChI=1S/C47H64O11/c1-29(17-13-19-31(3)21-23-35-33(5)41(52)37(49)25-46(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(53)40(26-47(36,9)10)58-45(56)57-28-39(51)44(55)43(54)38(50)27-48/h11-24,33,35,38-40,43-44,48,50-51,54-55H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21?,24-22?,29-15+,30-16+,31-19?,32-20+.

What are the key properties of 2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate?

2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate has a molecular weight of 805.02 g/mol, XLogP of 6.65, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate is sourced from PubChem (CID 91086219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).