CAS 21800-83-9

1 2D Structure

CAS 21800-83-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8R,9S,10R,13R,14S)-13-ethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

2.1.2 InChI

InChI=1S/C19H26O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-17H,2-10H2,1H3/t14-,15+,16+,17-,19+/m0/s1

2.1.3 InChI Key

SBLHOJQRZNGHLQ-WAXPSYRMSA-N

2.1.4 Canonical SMILES

CCC12CCC3C(C1CCC2=O)CCC4=CC(=O)CCC34

2.1.5 Isomeric SMILES

CC[C@@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Zinc33902870

2.3 Create Date

2013-05-17

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₆O₂
Molecular Weight	286.4 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	286.193280068 g/mol
Monoisotopic Mass	286.193280068 g/mol
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	518
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	1

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