CAS 82543-18-8

1 2D Structure

CAS 82543-18-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol

2.1.2 InChI

InChI=1S/C24H38O4/c1-21-7-4-13(26)12-24(21,28)17-10-14(17)19-16(21)5-8-22(2)20(19)15-11-18(15)23(22,27)6-3-9-25/h13-20,25-28H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24+/m0/s1

2.1.3 InChI Key

ZDMZCRYKODGNBZ-FQKVVJEISA-N

2.1.4 Canonical SMILES

CC12CCC(CC1(C3CC3C4C2CCC5(C4C6CC6C5(CCCO)O)C)O)O

2.1.5 Isomeric SMILES

C[C@]12CC[C@@H](C[C@]1([C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@]5(CCCO)O)C)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 82543-18-8

2. (1r,2r,4r,5r,7s,10r,11s,14s,15s,16s,18s,19s)-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol

3. Schembl13936418

4. Dtxsid201036466

5. Zinc72399958

6. 17-(3-hydroxypropyl)-6beta,7beta,15beta,16beta-dimethyleneandrostane-3beta,5beta,17beta-triol

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₈O₄
Molecular Weight	390.6 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	390.27700969 g/mol
Monoisotopic Mass	390.27700969 g/mol
Topological Polar Surface Area	80.9 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	696
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 82543-18-8

Chemistry

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