(13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE|(13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahe...

General Information

Structure

Molecular Formula

C₂₂H₂₁N₅O₃

Molecular Mass

403.43384

Exact Mass

403.16443956

Charge

InChI

InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1

InChIKey

KBLPHMRCKHFBJB-OLZOCXBDSA-N

Canonic Smiles

C[C@@H]1C[C@H]2CN1CCn1[nH]c3c(c1=O)cccc3c1nc3c(O2)cccc3[nH]c1=O

Isomeric Smiles

C[C@H]1N2C[C@H](C1)Oc1c3c(ccc1)[nH]c(=O)c(n3)c1c3c(c(=O)n([nH]3)CC2)ccc1

Calculated Properties

JChem

Acid pKa

8.565988

H Acceptors

H Donor

LogD (pH = 5.5)

0.121505424

LogD (pH = 7.4)

1.8300312

Log P

2.144566

Molar Refractivity

116.317

Polarizability

41.66402

Polar Surface Area

86.27

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.86

LOG S

-3.08

Solubility (Water)

3.35e-01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

(13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE

IUPAC Traditional name

(13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17(25),18,20-heptaene-23,27-dione

IUPAC name

(13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17(25),18,20-heptaene-23,27-dione

Names and Identifiers

Registration numbers

PubChem SID

16096797599443359

PubChem CID

16046126

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available