(1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid

C30H44O4 — CID 56926225

IUPAC(1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H]6O[C@H]6C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H44O4/c1-25(2)12-14-30(24(32)33)15-13-27(5)17(18(30)16-25)8-9-20-28(27,6)11-10-19-26(3,4)22(31)21-23(34-21)29(19,20)7/h8,18-21,23H,9-16H2,1-7H3,(H,32,33)/t18-,19-,20-,21-,23-,27+,28+,29-,30-/m0/s1
InChIKeyCZPUPXTWEPZIGN-KPIGWCSYSA-N
MW468.68 g/mol
LogP6.43
Rot. Bonds1

About (1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid

(1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid (PubChem CID 56926225) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid
PubChem CID56926225
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H]6O[C@H]6C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H44O4/c1-25(2)12-14-30(24(32)33)15-13-27(5)17(18(30)16-25)8-9-20-28(27,6)11-10-19-26(3,4)22(31)21-23(34-21)29(19,20)7/h8,18-21,23H,9-16H2,1-7H3,(H,32,33)/t18-,19-,20-,21-,23-,27+,28+,29-,30-/m0/s1
InChIKeyCZPUPXTWEPZIGN-KPIGWCSYSA-N
XLogP6.43
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid 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 (1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid?
The IUPAC name of (1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid (CID 56926225) is (1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid?
The canonical SMILES for (1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H]6O[C@H]6C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid?
The InChIKey is CZPUPXTWEPZIGN-KPIGWCSYSA-N. The full InChI is InChI=1S/C30H44O4/c1-25(2)12-14-30(24(32)33)15-13-27(5)17(18(30)16-25)8-9-20-28(27,6)11-10-19-26(3,4)22(31)21-23(34-21)29(19,20)7/h8,18-21,23H,9-16H2,1-7H3,(H,32,33)/t18-,19-,20-,21-,23-,27+,28+,29-,30-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid?
(1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid has a molecular weight of 468.68 g/mol, XLogP of 6.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14S,15R,16R,18R,21R)-1,2,8,8,15,20,20-heptamethyl-19-oxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-11-ene-5-carboxylic acid is sourced from PubChem (CID 56926225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).