Methyl 3b-acetyldihydrobetulinate

CAS

4477-74-1

Catalog Number

ACM4477741

Category

Steroidal Compounds

Molecular Weight

514.78

Molecular Formula

C₃₃H₅₄O₄

MSDS COA Spec Sheet

If you have any other questions or need other size, please get a quote.

Specification

Synonyms

Acetyl-dihydrobetulinsaeure-methylester; METHYL-3B-ACETOXYDIHYDROBETULINATE;

IUPAC Name

3β-acetoxy-lupanoic acid-(28)-methyl ester

Exact Mass

514.40200

What is the molecular formula of Methyl 3b-acetyldihydrobetulinate?

The molecular formula of Methyl 3b-acetyldihydrobetulinate is C33H51O5.

What is the molecular weight of Methyl 3b-acetyldihydrobetulinate?

The molecular weight of Methyl 3b-acetyldihydrobetulinate is 527.8 g/mol.

What is the IUPAC name of Methyl 3b-acetyldihydrobetulinate?

The IUPAC name of Methyl 3b-acetyldihydrobetulinate is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5-acetyloxy-9-hydroxy-5,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

What is the InChI of Methyl 3b-acetyldihydrobetulinate?

The InChI of Methyl 3b-acetyldihydrobetulinate is InChI=1S/C33H52O5/c1-19(2)21-12-17-33(27(36)37)18-31(8,38-20(3)34)32(9)22(26(21)33)10-11-24-29(6)15-14-25(35)28(4,5)23(29)13-16-30(24,32)7/h21-26,35H,1,10-18H2,2-9H3,(H,36,37)/p-1/t21-,22+,23-,24+,25-,26+,29-,30+,31?,32+,33-/m0/s1.

What is the InChIKey of Methyl 3b-acetyldihydrobetulinate?

The InChIKey of Methyl 3b-acetyldihydrobetulinate is OZQIVZXICWNVIV-RPIDPCOFSA-M.

What is the canonical SMILES of Methyl 3b-acetyldihydrobetulinate?

The canonical SMILES of Methyl 3b-acetyldihydrobetulinate is CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(C(C2)(C)OC(=O)C)C)C)(C)C)O)C)C(=O)[O-].

What is the XLogP3-AA value of Methyl 3b-acetyldihydrobetulinate?

The XLogP3-AA value of Methyl 3b-acetyldihydrobetulinate is 8.5.

How many hydrogen bond donor counts does Methyl 3b-acetyldihydrobetulinate have?

Methyl 3b-acetyldihydrobetulinate has 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts does Methyl 3b-acetyldihydrobetulinate have?

Methyl 3b-acetyldihydrobetulinate has 5 hydrogen bond acceptor counts.

How many rotatable bond counts does Methyl 3b-acetyldihydrobetulinate have?

Methyl 3b-acetyldihydrobetulinate has 3 rotatable bond counts.