14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione

C40H66O12 — CID 162941715

About 14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione

14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione (PubChem CID 162941715) has the molecular formula C40H66O12 and a molecular weight of 738.96 g/mol. Its IUPAC name is 14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione.

Molecular Properties

• Compound Name: 14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione
• PubChem CID: 162941715
• Molecular Formula: C40H66O12
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.46
• IUPAC Name: 14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione
• SMILES: CC1=CC=CC=CC=CC=CCC(O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CCC(C)C(C(C)C)OC1=O
• InChI: InChI=1S/C40H66O12/c1-26(2)39-27(3)15-16-30(42)18-32(44)20-34(46)22-36(48)24-38(50)25-37(49)23-35(47)21-33(45)19-31(43)17-29(41)14-12-10-8-6-5-7-9-11-13-28(4)40(51)52-39/h5-13,26-27,29-32,34-39,41-44,46-50H,14-25H2,1-4H3
• InChIKey: LMUVYOVEDGIZMS-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 225.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione?

The IUPAC name of 14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione (CID 162941715) is 14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione.

What is the SMILES notation for 14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione?

The canonical SMILES for 14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione is CC1=CC=CC=CC=CC=CCC(O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CCC(C)C(C(C)C)OC1=O.

What is the InChIKey of 14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione?

The InChIKey is LMUVYOVEDGIZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66O12/c1-26(2)39-27(3)15-16-30(42)18-32(44)20-34(46)22-36(48)24-38(50)25-37(49)23-35(47)21-33(45)19-31(43)17-29(41)14-12-10-8-6-5-7-9-11-13-28(4)40(51)52-39/h5-13,26-27,29-32,34-39,41-44,46-50H,14-25H2,1-4H3.

What are the key properties of 14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione?

14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione has a molecular weight of 738.96 g/mol, XLogP of 2.87, 1 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione is sourced from PubChem (CID 162941715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).