CAS 1885104-64-2

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