CAS 981-34-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2S,11S,13S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one

2.1.2 InChI

InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15?,16-,18-,19-,20-,21-,22+/m0/s1

2.1.3 InChI Key

GBDXNHBVYAMODG-HHOFQGPLSA-N

2.1.4 Canonical SMILES

CC1CC2C3CCC4=CC(=O)C=CC4(C35C(O5)CC2(C1(C(=O)CO)O)C)C

2.1.5 Isomeric SMILES

C[C@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)CO)O)C)C

2.2 Create Date

2015-06-04

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₈O₅
Molecular Weight	372.5 g/mol
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	372.19367399 g/mol
Monoisotopic Mass	372.19367399 g/mol
Topological Polar Surface Area	87.1 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	814
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 981-34-0