CAS 1404-15-5|Nogalamycin|nogalamycin|methyl (1R,10S,12S,13R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-4,6-dimethyloxa...

General Information

Structure

Molecular Formula

C₃₉H₄₉NO₁₆

Molecular Mass

787.80346

Exact Mass

787.30513449

Charge

InChI

InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14-,19-,24-,25-,29-,31+,32-,33-,35?,36-,37-,38+,39+/m0/s1

InChIKey

KGTDRFCXGRULNK-UXDWQEPBSA-N

Canonic Smiles

COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@]([C@H]1OC)(C)OC)OC)O)C(=O)c1c(C3=O)c2OC3O[C@@](c2cc1O)(C)[C@@H]([C@H]([C@@H]3O)N(C)C)O

Isomeric Smiles

C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]1C[C@]([C@@H](c2c1c(c1c(c2)C(=O)c2c3c(cc(c2C1=O)O)[C@@]1([C@@H]([C@H]([C@@H](C(O3)O1)O)N(C)C)O)C)O)C(=O)OC)(C)O)OC)(C)OC)OC

Calculated Properties

JChem

Acid pKa

8.765459

H Acceptors

H Donor

LogD (pH = 5.5)

1.2316054

LogD (pH = 7.4)

2.4136612

Log P

2.5236783

Molar Refractivity

193.7436

Polarizability

76.878784

Polar Surface Area

229.44

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Nogalamycin

IUPAC Traditional name

nogalamycin

IUPAC name

methyl (1R,10S,12S,13R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy}-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7,9(14),15,18-hexaene-13-carboxylate

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

Wikipedia Title

PubChem SID

Registration numbers

Properties