(13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate

C33H52O5 — CID 85227875

About (13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate

(13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate (PubChem CID 85227875) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is (13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate.

Molecular Properties

• Compound Name: (13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate
• PubChem CID: 85227875
• Molecular Formula: C33H52O5
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.38
• IUPAC Name: (13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate
• SMILES: CC(=O)OC1CCC2(C)C(CCC3(C)C2C(O)C(OC=O)C24CC32CCC2(C)CCC(C)C(C)C24)C1(C)C
• InChI: InChI=1S/C33H52O5/c1-19-9-12-29(6)15-16-32-17-33(32,25(29)20(19)2)27(37-18-34)24(36)26-30(7)13-11-23(38-21(3)35)28(4,5)22(30)10-14-31(26,32)8/h18-20,22-27,36H,9-17H2,1-8H3
• InChIKey: ZCCHAKTYCBMAMA-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate?

The IUPAC name of (13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate (CID 85227875) is (13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate.

What is the SMILES notation for (13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate?

The canonical SMILES for (13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C2C(O)C(OC=O)C24CC32CCC2(C)CCC(C)C(C)C24)C1(C)C.

What is the InChIKey of (13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate?

The InChIKey is ZCCHAKTYCBMAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O5/c1-19-9-12-29(6)15-16-32-17-33(32,25(29)20(19)2)27(37-18-34)24(36)26-30(7)13-11-23(38-21(3)35)28(4,5)22(30)10-14-31(26,32)8/h18-20,22-27,36H,9-17H2,1-8H3.

What are the key properties of (13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate?

(13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate has a molecular weight of 528.77 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13-formyloxy-12-hydroxy-2,6,6,10,16,17,20-heptamethyl-7-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosanyl) acetate is sourced from PubChem (CID 85227875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).