CAS 111555-58-9|(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11,14-dioxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,1<su...

General Information

Structure

Molecular Formula

C₂₆H₂₅NO₄

Molecular Mass

415.481

Exact Mass

415.17835829

Charge

InChI

InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24-,25-,26+/m0/s1

InChIKey

ZHVWWEYETMPAMX-PCWWUVHHSA-N

Canonic Smiles

Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@]4(O)Cc2c1oc1c2cccc1)CC1CC1

Isomeric Smiles

Oc1c2O[C@H]3c4oc5ccccc5c4C[C@@]4(O)[C@H]5N(CC[C@]34c2c(cc1)C5)CC1CC1

Calculated Properties

JChem

Acid pKa

10.112982

H Acceptors

H Donor

LogD (pH = 5.5)

0.5937983

LogD (pH = 7.4)

2.3634079

Log P

3.2100027

Molar Refractivity

115.5362

Polarizability

45.93531

Polar Surface Area

66.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11,14-dioxa-22-azaheptacyclo[13.9.1.0¹,¹³.0²,²¹.0⁴,¹².0⁵,¹⁰.0¹⁹,²⁵]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

Synonyms

Naltriben

IUPAC Traditional name

naltriben

Names and Identifiers

Registration numbers

CHEMBL

100940

Chemspider ID

4589081

Wikipedia Title

Naltriben