1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

2.1.2 InChI

InChI=1S/C23H34O5.Na/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);/q;+1/p-1/t16-,17-,18+,19-,21+;/m1./s1

2.1.3 InChI Key

IQKAWAUTOKVMLE-DQHZMXPSSA-M

2.1.4 Canonical SMILES

CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)OCC(=O)[O-])O)O.[Na+]

2.1.5 Isomeric SMILES

CCCCC[C@H](CC[C@@H]1[C@H](C[C@@H]2[C@H]1CC3=C(C2)C(=CC=C3)OCC(=O)[O-])O)O.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Sodium 2-[[(1s,2s,3ar,9ar)-2-hydroxy-1-[(3r)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[g]naphthalen-5-yl]oxy]acetate

2. Schembl17241925

3. Akos015899654

4. A819686

5. A841711

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₃NaO₅
Molecular Weight	412.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Exact Mass	412.22256843 g/mol
Monoisotopic Mass	412.22256843 g/mol
Topological Polar Surface Area	89.8 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	502
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

SCHEMBL17241925

SCHEMBL17241925

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