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CAS 192569-17-8
PharmaCompass
  • Chemistry
CAS 192569-17-8
Also known as: 192569-17-8, 569h178
Molecular Formula
C22H28O4
Molecular Weight
356.462  g/mol
InChI Key
RJTDWMKVQUPGSY-PJMZTZNYSA-N

1 2D Structure

CAS 192569-17-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
2.1.2 InChI
InChI=1S/C22H28O4/c1-20-8-5-14(23)11-13(20)3-4-15-16-6-9-22(10-7-18(25)26-22)21(16,2)12-17(24)19(15)20/h3-4,11,15-17,19,24H,5-10,12H2,1-2H3/t15-,16-,17?,19+,20-,21-,22-/m0/s1
2.1.3 InChI Key
RJTDWMKVQUPGSY-PJMZTZNYSA-N
2.1.4 Canonical SMILES
CC12CCC(=O)C=C1C=CC3C2C(CC4(C3CCC45CCC(=O)O5)C)O
2.1.5 Isomeric SMILES
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2C(C[C@]4([C@H]3CC[C@]45CCC(=O)O5)C)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 192569-17-8

2. 569h178

2.3 Create Date
2017-09-15
3 Chemical and Physical Properties
Molecular Weight 356.462 g/mol
Molecular Formula C22H28O4
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass356.199 g/mol
Monoisotopic Mass356.199 g/mol
Topological Polar Surface Area63.6 A^2
Heavy Atom Count26
Formal Charge0
Complexity751
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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