Waterstone Pharmaceuticals Inc | CAS 1885104-64-2 | Related Intermediates | Manufacturers & Suppliers

CAS 1885104-64-2

Chemistry, 1 End Use API, 16 Related Intermediates

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Also known as: Schembl20873760, 1885104-64-2, 1908444-27-8, (3, A,5, A,7

Molecular Formula

C₂₆H₄₂O₄

Molecular Weight

418.6 g/mol

InChI Key

NJXXWLPIJNFPHG-ZWVRHZPBSA-N

1 2D Structure

CAS 1885104-64-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R)-4-[(3R,5R,6Z,7S,8S,9S,10R,13R,14S,17R)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

2.1.2 InChI

InChI=1S/C26H42O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h5,15-16,18-21,23-24,27,30H,6-14H2,1-4H3,(H,28,29)/b17-5-/t15-,16-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1

2.1.3 InChI Key

NJXXWLPIJNFPHG-ZWVRHZPBSA-N

2.1.4 Canonical SMILES

CC=C1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O

2.1.5 Isomeric SMILES

C/C=C\1/[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl20873760

2. 1885104-64-2

3. 1908444-27-8

4. (3

5. A,5

6. A,7

7. A)-6-ethylidene-3,7-dihydroxycholan-24-oic Acid

8. (3

9. A,5

10. A,6z,7

11. A)-6-ethylidene-3,7-dihydroxy-cholan-24-oic Acid

2.3 Create Date

2019-07-20

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₂O₄
Molecular Weight	418.6 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	77.8
Heavy Atom Count	30
Formal Charge	0
Complexity	701
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

1516887-33-4

End Use API

Obeticholic Acid

About the Company

Waterstone is an international pharmaceutical company with its main operations in China. The company is ...

Waterstone is an international pharmaceutical company with its main operations in China. The company is focused in discovery, development and commercialization of innovative drugs for the treatment of liver and gastrointestinal diseases. With venture capital investments from internationally well-known firms such as BAR Capital, CID Group, Orbimed, and Acorn Camps, the company has established fully integrated capabilities from R&D, API & Finished Drug Product manufacturing to sales/marketing. The company has a strong management team with cross-border experience and advisors with expertise in drug discovery, regulatory, and GMP manufacturing. On top of the forty marked drugs in China, the company has also built a rich pipeline including Drug Master Files with U.S. FDA , candidates in phase II/III clinical tries with cFDA, and several novel preclinical stage antiviral and oncology candidates

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