CAS 149934-21-4|(4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide hydrochloride|(4S,4aS,5aR,12aS)-9-amino-4,7-bis(d...

General Information

Structure

Molecular Formula

C₂₃H₂₉ClN₄O₇

Molecular Mass

508.95196

Exact Mass

508.17247697

Charge

InChI

InChI=1S/C23H28N4O7.ClH/c1-26(2)12-7-11(24)17(28)14-9(12)5-8-6-10-16(27(3)4)19(30)15(22(25)33)21(32)23(10,34)20(31)13(8)18(14)29;/h7-8,10,16,28,30-31,34H,5-6,24H2,1-4H3,(H2,25,33);1H/t8-,10-,16-,23-;/m0./s1

InChIKey

KYFXMIINWSZGCG-KBTHSJHISA-N

Canonic Smiles

CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=O)C1=C2O)O)N)N(C)C)O)O)C.Cl

Isomeric Smiles

C1(=C(C(=O)[C@@]2([C@H]([C@@H]1N(C)C)C[C@H]1C(=C2O)C(=O)c2c(C1)c(cc(c2O)N)N(C)C)O)C(=O)N)O.Cl

Calculated Properties

JChem

Acid pKa

0.31345773

H Acceptors

H Donor

LogD (pH = 5.5)

-4.5910063

LogD (pH = 7.4)

-5.8583064

Log P

-4.5579295

Molar Refractivity

127.2406

Polarizability

46.621567

Polar Surface Area

190.65

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

(4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide hydrochloride

IUPAC name

(4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

Synonyms

9-Amino minocycline hydrochloride

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

PubChem SID

MDL Number