3'-isothiocyanatobenzamidecholic acid (CAS 91418-75-6) — formula C32H44N2O5S, molecular weight 568.8; category organic chemicals.
| CAS Number | 91418-75-6 |
|---|---|
| Molecular Formula | C32H44N2O5S |
| Molecular Weight | 568.8 |
| LogP | 6.6 |
| Category | Organic Chemicals |
3'-isothiocyanatobenzamidecholic acid is a carbon-based organic compound with CAS registry number 91418-75-6 and molecular formula C32H44N2O5S (molecular weight 568.8), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 91418-75-6
Its molecular formula C32H44N2O5S comprises 32 C, 44 H, 2 N, 5 O, 1 S atoms.
Also known as: 3'-isothiocyanatobenzamidecholic acid · 3'-异硫氰酸苯甲酰胺胆酸
Category: organic chemicals
The CAS registry number of 3'-isothiocyanatobenzamidecholic acid is 91418-75-6.
Molecular formula C32H44N2O5S, molecular weight 568.8.
It is also registered under: 3'-isothiocyanatobenzamidecholic acid, 3'-异硫氰酸苯甲酰胺胆酸.
Category: Organic Chemicals.
Independent reference data for 3'-isothiocyanatobenzamidecholic acid (CAS 91418-75-6), compiled from public chemistry databases.
| CAS 号 | 91418-75-6 |
|---|---|
| PubChem CID | 124635 |
| 分子式 | C32H44N2O5S |
| IUPAC 名称 | (4R)-4-[(3R,5R,7S,8R,9S,10S,12S,13R,17R)-3,12-dihydroxy-7-[(3-isothiocyanatobenzoyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| Molecular Weight | 568.8 |
|---|---|
| XLogP3 | 6.6 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 568.29709368 |
| Monoisotopic Mass | 568.29709368 |
| Topological Polar Surface Area | 151 |
| Heavy Atom Count | 40 |
3'-Isothiocyanatobenzamidecholic acid; 3'-Itcbc; 91418-75-6; Isothiocyanatobenzamido cholate; Cholan-24-oic acid, 3,12-dihydroxy-7-((3-isothiocyanatobenzoyl)amino)-, (3alpha,5beta,7beta,12alpha)-; RefChem:90447; DTXSID90919758; 3'-Isothiocyanatobenzamido(3H)cholate; 3,12-Dihydroxy-7-{[hydroxy(3-isothiocyanatophenyl)methylidene]amino}cholan-24-oic acid
3'-异硫氰酸苯甲酰胺胆酸 · CAS 91418-75-6 · C32H44N2O5S.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 3'-异硫氰酸苯甲酰胺胆酸