2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-N-(1-PYRROLIDINYLMETHYL)-, [4S-(4A,4AA,5AA,6ß,12AA)]-, MONONITRATE (SALT)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key QMSHUERTGDUVNN-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2C(O)(C)C3C1=C(O)C4(O)C(=O)C=C(O)C(N(C)C)C4C3
InChI
InChI=1/C21H23NO6/c1-20(27)11-7-5-4-6-10(11)18(25)16-12(20)8-13-17(22(2)3)14(23)9-15(24)21(13,28)19(16)26/h4-7,9,12-13,17,23,26-28H,8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23NO6
Molecular Weight 385.15
AlogP 1.22
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 118.3
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 20685-78-3
NORMAN SUSDAT
CONTENTS