(1R,12R,14S)-4-[8-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)octyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-4,6,8,10(17),15-pentaen-4-ium|(4ar,6s,8ar)-11-[8-(1,3-D...

General Information

Structure

Molecular Formula

C₃₂H₃₇N₂O₅+

Molecular Mass

529.64658

Exact Mass

529.27024729

Charge

InChI

InChI=1S/C32H37N2O5/c1-38-26-13-12-22-21-33(19-16-32-15-14-23(35)20-27(32)39-29(26)28(22)32)17-8-4-2-3-5-9-18-34-30(36)24-10-6-7-11-25(24)31(34)37/h6-7,10-15,21,23,27,35H,2-5,8-9,16-20H2,1H3/q+1/t23-,27-,32-/m1/s1

InChIKey

VLGAHTYYCHWLNI-YYKZIPJASA-N

Canonic Smiles

COc1ccc2c3c1O[C@H]1[C@]3(CC[N+](=C2)CCCCCCCCN2C(=O)c3c(C2=O)cccc3)C=C[C@H](C1)O

Isomeric Smiles

COc1ccc2C=[N+](CCCCCCCCN3C(=O)c4ccccc4C3=O)CC[C@]34C=C[C@@H](O)C[C@H]3Oc1c24

Calculated Properties

JChem

Acid pKa

14.810298

H Acceptors

H Donor

LogD (pH = 5.5)

0.75519097

LogD (pH = 7.4)

0.75519127

Log P

0.75519097

Molar Refractivity

163.5681

Polarizability

57.41261

Polar Surface Area

79.08

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

1.37

LOG S

-6.76

Solubility (Water)

9.86e-05 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(1R,12R,14S)-4-[8-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)octyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-4,6,8,10(17),15-pentaen-4-ium

Synonyms

(4ar,6s,8ar)-11-[8-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Octyl]-6-Hydroxy-3-Methoxy-5,6,9,10-Tetrahydro-4ah-[1]Benzofuro[3a,3,2-Ef][2]Benzazepin-11-Ium

IUPAC Traditional name

(1R,12R,14S)-4-[8-(1,3-dioxoisoindol-2-yl)octyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-4,6,8,10(17),15-pentaen-4-ium

Names and Identifiers

Registration numbers

PubChem SID

16096584946504838

PubChem CID

21158810

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available