Methyl betulonate

• Catalog Number: ACM4356314
• Product Name: Methyl betulonate
• CAS: 4356-31-4
• Category: Steroidal Compounds
• Synonyms: Oprea1_601951, MolPort-001-960-393, NSC152535, CID289986, BAS 01279914, 4356-31-4
• IUPAC Name: methyl 5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
• Molecular Weight: 468.72
• Molecular Formula: C₃₁H₄₈O₃
• Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)OC
• InChI Key: XXCPTCZYFSRIGU-UHFFFAOYSA-N
• Exact Mass: 468.36000
• H-Bond Acceptor: 3
• H-Bond Donor: 0

Custom Q&A

What is the PubChem CID for methyl betulonate?

PubChem CID 10766700.

What is the molecular formula of methyl betulonate?

The molecular formula is C31H48O3.

What are the synonyms for methyl betulonate?

The synonyms include methyl betulonate, Betulonicacidmethylester, CHEMBL376266, SCHEMBL9888557, and CCG-262222.

What is the molecular weight of methyl betulonate?

The molecular weight is 468.7 g/mol.

When was methyl betulonate created and last modified?

It was created on October 26, 2006, and last modified on November 25, 2023.

What is the IUPAC name of methyl betulonate?

The IUPAC name is methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

What is the InChI of methyl betulonate?

The InChI is InChI=1S/C31H48O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,28-,29+,30+,31-/m0/s1.

What is the InChIKey of methyl betulonate?

The InChIKey is XXCPTCZYFSRIGU-DSBZJMBESA-N.

What is the Canonical SMILES of methyl betulonate?

The Canonical SMILES is CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)OC.

What is the XLogP3-AA of methyl betulonate?

The XLogP3-AA is 8.2.