Methyl 3b-acetylbetulinate

• Catalog Number: ACM4356303
• Product Name: Methyl 3b-acetylbetulinate
• CAS: 4356-30-3
• Category: Steroidal Compounds
• Synonyms: Lup-20(29)-en-28-oic acid,3-(acetyloxy)-,methyl ester,(3beta); Methyl 3-(acetyloxy)lup-20(29)-en-28-oate (3beta)
• IUPAC Name: methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• Molecular Weight: 512.7
• Molecular Formula: C₃₃H₅₂O₄
• Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)OC
• InChI Key: FBSVHROTXUJUHS-ODLWIBRJSA-N
• Exact Mass: 512.38700
• H-Bond Acceptor: 4
• H-Bond Donor: 0

Custom Q&A

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

The molecular weight of Methyl 3b-acetylbetulinate is 512.8 g/mol.

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

The IUPAC name of Methyl 3b-acetylbetulinate is methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the InChI of Methyl 3b-acetylbetulinate?

The InChI of Methyl 3b-acetylbetulinate is InChI=1S/C33H52O4/c1-20(2)22-12-17-33(28(35)36-9)19-18-31(7)23(27(22)33)10-11-25-30(6)15-14-26(37-21(3)34)29(4,5)24(30)13-16-32(25,31)8/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25-,26-,27-,30-,31+,32+,33-/m0/s1.

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

The molecular formula of Methyl 3b-acetylbetulinate is C33H52O4.

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

The XLogP3-AA value of Methyl 3b-acetylbetulinate is 9.1.

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

Methyl 3b-acetylbetulinate has 0 hydrogen bond donor count.

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

Methyl 3b-acetylbetulinate has 4 hydrogen bond acceptor counts.

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

Methyl 3b-acetylbetulinate has 5 rotatable bond counts.

What is the topological polar surface area of Methyl 3b-acetylbetulinate?

The topological polar surface area of Methyl 3b-acetylbetulinate is 52.6Ų.

How many defined atom stereocenter counts does Methyl 3b-acetylbetulinate have?

Methyl 3b-acetylbetulinate has 10 defined atom stereocenter counts.