15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione

C21H36O7 — CID 70821211

IUPAC15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione
SMILESCC(=O)C1CC(C)(O)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C21H36O7/c1-12-8-7-9-21(6,27)11-15(14(3)22)28-17(24)10-16(23)20(4,5)19(26)13(2)18(12)25/h12-13,15-16,18,23,25,27H,7-11H2,1-6H3
InChIKeyKJYSBGJLWSQOMG-UHFFFAOYSA-N
MW400.51 g/mol
LogP1.79
Rot. Bonds1

About 15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione

15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione (PubChem CID 70821211) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is 15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione.

Molecular Properties

Compound Name15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione
PubChem CID70821211
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione
SMILESCC(=O)C1CC(C)(O)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C21H36O7/c1-12-8-7-9-21(6,27)11-15(14(3)22)28-17(24)10-16(23)20(4,5)19(26)13(2)18(12)25/h12-13,15-16,18,23,25,27H,7-11H2,1-6H3
InChIKeyKJYSBGJLWSQOMG-UHFFFAOYSA-N
XLogP1.79
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione?
The IUPAC name of 15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione (CID 70821211) is 15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione.
What is the SMILES notation for 15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione?
The canonical SMILES for 15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione is CC(=O)C1CC(C)(O)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1.
What is the InChIKey of 15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione?
The InChIKey is KJYSBGJLWSQOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O7/c1-12-8-7-9-21(6,27)11-15(14(3)22)28-17(24)10-16(23)20(4,5)19(26)13(2)18(12)25/h12-13,15-16,18,23,25,27H,7-11H2,1-6H3.
What are the key properties of 15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione?
15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione has a molecular weight of 400.51 g/mol, XLogP of 1.79, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-acetyl-4,8,13-trihydroxy-5,5,7,9,13-pentamethyl-oxacyclopentadecane-2,6-dione is sourced from PubChem (CID 70821211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).