2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one

C52H72O14 — CID 163017714

About 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one

2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one (PubChem CID 163017714) has the molecular formula C52H72O14 and a molecular weight of 921.13 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one
• PubChem CID: 163017714
• Molecular Formula: C52H72O14
• Molecular Weight: 921.13 g/mol
• Exact Mass: 920.49
• IUPAC Name: 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one
• SMILES: CC(C=CC=C(C)C=CC1=C(C)C(=O)C(OC2OC(CO)C(O)C(O)C2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(OC2OC(CO)C(O)C(O)C2O)CC1(C)C
• InChI: InChI=1S/C52H72O14/c1-29(17-13-19-31(3)21-23-35-33(5)41(55)37(25-51(35,7)8)63-49-47(61)45(59)43(57)39(27-53)65-49)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(56)38(26-52(36,9)10)64-50-48(62)46(60)44(58)40(28-54)66-50/h11-24,37-40,43-50,53-54,57-62H,25-28H2,1-10H3
• InChIKey: OGSBMKNVQQESGO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 232.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.13
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one?

The IUPAC name of 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one (CID 163017714) is 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one.

What is the SMILES notation for 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one?

The canonical SMILES for 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one is CC(C=CC=C(C)C=CC1=C(C)C(=O)C(OC2OC(CO)C(O)C(O)C2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(OC2OC(CO)C(O)C(O)C2O)CC1(C)C.

What is the InChIKey of 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one?

The InChIKey is OGSBMKNVQQESGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72O14/c1-29(17-13-19-31(3)21-23-35-33(5)41(55)37(25-51(35,7)8)63-49-47(61)45(59)43(57)39(27-53)65-49)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(56)38(26-52(36,9)10)64-50-48(62)46(60)44(58)40(28-54)66-50/h11-24,37-40,43-50,53-54,57-62H,25-28H2,1-10H3.

What are the key properties of 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one?

2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one has a molecular weight of 921.13 g/mol, XLogP of 4.55, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one is sourced from PubChem (CID 163017714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).