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Chemistry

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Also known as: Dur-928 sodium, Larsucosterol sodium, Dv-928 sodium, 71a5jopbe8, Larsucosterol sodium [usan], 1174047-40-5
Molecular Formula
C27H45NaO5S
Molecular Weight
504.7  g/mol
InChI Key
OEGAOHNRCSZIRO-KSGNISEOSA-M
FDA UNII
71A5JOPBE8

Larsucosterol
1 2D Structure

Larsucosterol

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
sodium;[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
2.1.2 InChI
InChI=1S/C27H46O5S.Na/c1-18(7-6-14-25(2,3)28)22-10-11-23-21-9-8-19-17-20(32-33(29,30)31)12-15-26(19,4)24(21)13-16-27(22,23)5;/h8,18,20-24,28H,6-7,9-17H2,1-5H3,(H,29,30,31);/q;+1/p-1/t18-,20+,21+,22-,23+,24+,26+,27-;/m1./s1
2.1.3 InChI Key
OEGAOHNRCSZIRO-KSGNISEOSA-M
2.1.4 Canonical SMILES
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]
2.1.5 Isomeric SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C.[Na+]
2.2 Other Identifiers
2.2.1 UNII
71A5JOPBE8
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Dur-928 Sodium

2. Larsucosterol Sodium

3. Dv-928 Sodium

4. 71a5jopbe8

5. Larsucosterol Sodium [usan]

6. 1174047-40-5

7. Sodium;[(3s,8s,9s,10r,13r,14s,17r)-17-[(2r)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] Sulfate

8. Larsucosterol (sodium)

9. Unii-71a5jopbe8

10. Chembl4802246

11. Cs-0254313

12. 5-cholesten-3beta-25-diol-3-sulfate Sodium Salt

13. 5-cholesten-3.beta., 25-diol 3-sulfate Sodium

14. 5-cholesten-3.beta.-25-diol-3-sulfate Sodium Salt

15. 5-cholesten-3.beta., 25-diol 3-sulfate Sodium Salt

16. 5-cholesten-3beta, 25-diol 3-sulfate Sodium Salt (25hc3s)

17. 25-hydroxycholesterol-3-sulfate, 25-hydroxycholesterol-3-sulfate (sodium Salt), Powder

2.4 Create Date
2009-04-06
3 Chemical and Physical Properties
Molecular Weight 504.7 g/mol
Molecular Formula C27H45NaO5S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass504.28853999 g/mol
Monoisotopic Mass504.28853999 g/mol
Topological Polar Surface Area95 Ų
Heavy Atom Count34
Formal Charge0
Complexity865
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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