(10S,11R,22R)-16,17-dimethoxy-4-methyl-9-oxa-4,13-diazahexacyclo[9.8.3.2^{10,13}.0^{1,12}.0^{6,22}.0^{14,19}]tetracosa-6,14,16,18-tetraene-20,23-dione|NOVACINE|(10S,11R,22R)-16,17-dimethoxy-4-methyl...

General Information

Structure

Molecular Formula

C₂₄H₂₈N₂O₅

Molecular Mass

424.48952

Exact Mass

424.19982201

Charge

InChI

InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3/t14-,19-,22-,23?,24?/m0/s1

InChIKey

POLBLONFVZXVPI-DVSWMMHSSA-N

Canonic Smiles

COc1cc2c(cc1OC)N1C3C42CCN(C)CC2=CCO[C@H]([C@@H]3[C@H]2CC4=O)CC1=O

Isomeric Smiles

COc1c(OC)cc2c(c1)N1C3[C@@H]4[C@H](CC1=O)OCC=C1CN(C)CCC23C(=O)C[C@H]41

Calculated Properties

JChem

Acid pKa

17.22108

H Acceptors

H Donor

LogD (pH = 5.5)

-2.0513616

LogD (pH = 7.4)

-0.27902523

Log P

0.6561294

Molar Refractivity

114.8731

Polarizability

44.45434

Polar Surface Area

68.31

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(10S,11R,22R)-16,17-dimethoxy-4-methyl-9-oxa-4,13-diazahexacyclo[9.8.3.2^{10,13}.0^{1,12}.0^{6,22}.0^{14,19}]tetracosa-6,14,16,18-tetraene-20,23-dione

Synonyms

NOVACINE

IUPAC name

(10S,11R,22R)-16,17-dimethoxy-4-methyl-9-oxa-4,13-diazahexacyclo[9.8.3.2^{10,13}.0^{1,12}.0^{6,22}.0^{14,19}]tetracosa-6,14,16,18-tetraene-20,23-dione

Names and Identifiers

Registration numbers

PubChem CID

10365034

PubChem SID

162106616

Registration numbers

Properties

Product Information

Certificate of Analysis

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