3-Oxobetulin acetate
TL;DR: 3-Oxobetulin acetate (CAS 136587-07-0) is a chemical compound with molecular formula C32H50O3 and molecular weight 482.38 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(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]chrysen-3a-yl)methyl acetate
Also Known As: 3-Oxobetulin acetate, BAS 01279912, ((5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate [M+H]+, (1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate, (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]chrysen-3a-yl)methyl acetate
| Molecular Formula | C32H50O3 |
|---|---|
| Molecular Weight | 482.38 g/mol |
| LogP | 7.7762 |
| Topological Polar Surface Area | 43.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 482.376 |
| Heavy Atoms | 35 |
| Complexity | 933.09283 |
Chemical Identifiers
| CAS Number | 136587-07-0 |
|---|---|
| SMILES | CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)COC(=O)C |
Product Overview
3-Oxobetulin acetate (CAS 136587-07-0), with molecular formula C32H50O3 and molecular weight 482.38 g/mol. IUPAC: (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]chrysen-3a-yl)methyl acetate.
Chemical Property Profile of 3-Oxobetulin acetate
Property Insights of 3-Oxobetulin acetate
The XLogP value of 7.7762 indicates that 3-Oxobetulin acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.37 Ų, 3-Oxobetulin acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Oxobetulin acetate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Oxobetulin acetate?
The CAS number of 3-Oxobetulin acetate is 136587-07-0.
What is the molecular formula of 3-Oxobetulin acetate?
The molecular formula of 3-Oxobetulin acetate is C32H50O3.
What is the molecular weight of 3-Oxobetulin acetate?
The molecular weight of 3-Oxobetulin acetate is 482.38 g/mol.
Where can I buy 3-Oxobetulin acetate?
You can request a quote for 3-Oxobetulin acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Oxobetulin acetate?
Yes, KEHONG BIO provides custom synthesis services for 3-Oxobetulin acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.