(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate

C32H50O5 — CID 85319558

IUPAC(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O)C24OC(=O)C5(CCC(C)(C)CC52)CCC34C)C1(C)C
InChIInChI=1S/C32H50O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24,34H,9-18H2,1-8H3
InChIKeySFSFDBPTPLSWRM-UHFFFAOYSA-N
MW514.75 g/mol
LogP6.45
Rot. Bonds1

About (16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate

(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate (PubChem CID 85319558) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is (16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate.

Molecular Properties

Compound Name(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate
PubChem CID85319558
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Name(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O)C24OC(=O)C5(CCC(C)(C)CC52)CCC34C)C1(C)C
InChIInChI=1S/C32H50O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24,34H,9-18H2,1-8H3
InChIKeySFSFDBPTPLSWRM-UHFFFAOYSA-N
XLogP6.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate?
The IUPAC name of (16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate (CID 85319558) is (16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate.
What is the SMILES notation for (16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate?
The canonical SMILES for (16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O)C24OC(=O)C5(CCC(C)(C)CC52)CCC34C)C1(C)C.
What is the InChIKey of (16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate?
The InChIKey is SFSFDBPTPLSWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24,34H,9-18H2,1-8H3.
What are the key properties of (16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate?
(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate has a molecular weight of 514.75 g/mol, XLogP of 6.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) acetate is sourced from PubChem (CID 85319558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).