10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol

C34H58O3 — CID 59876713

About 10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol

10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol (PubChem CID 59876713) has the molecular formula C34H58O3 and a molecular weight of 514.84 g/mol. Its IUPAC name is 10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol.

Molecular Properties

• Compound Name: 10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol
• PubChem CID: 59876713
• Molecular Formula: C34H58O3
• Molecular Weight: 514.84 g/mol
• Exact Mass: 514.44
• IUPAC Name: 10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol
• SMILES: CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC2OC23C2CC(C)(C)C(C)(C)C(C)(C)C2(C)CCC13C
• InChI: InChI=1S/C34H58O3/c1-26(2)19-23-31(9,28(5,6)27(26,3)4)16-17-33(11)32(10)15-12-21-29(7,14-13-24(36)30(21,8)20-35)22(32)18-25-34(23,33)37-25/h21-25,35-36H,12-20H2,1-11H3
• InChIKey: ZEXAXWJVPFWQJF-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 52.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.84
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol?

The IUPAC name of 10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol (CID 59876713) is 10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol.

What is the SMILES notation for 10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol?

The canonical SMILES for 10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol is CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC2OC23C2CC(C)(C)C(C)(C)C(C)(C)C2(C)CCC13C.

What is the InChIKey of 10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol?

The InChIKey is ZEXAXWJVPFWQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O3/c1-26(2)19-23-31(9,28(5,6)27(26,3)4)16-17-33(11)32(10)15-12-21-29(7,14-13-24(36)30(21,8)20-35)22(32)18-25-34(23,33)37-25/h21-25,35-36H,12-20H2,1-11H3.

What are the key properties of 10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol?

10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol has a molecular weight of 514.84 g/mol, XLogP of 7.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(hydroxymethyl)-6,10,14,15,18,19,19,20,20,21,21-undecamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol is sourced from PubChem (CID 59876713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).