CAS 561-07-9|Delphinine|delphinine|8-(Acetyloxy)-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate|(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-(acetyloxy)-5-hydroxy-6,1...

General Information

Structure

Molecular Formula

C₃₃H₄₅NO₉

Molecular Mass

599.7117

Exact Mass

599.30943203

Charge

InChI

InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27?,28-,30+,31+,32-,33+/m1/s1

InChIKey

REVYTWNGZDPRKE-UWZYQZSNSA-N

Canonic Smiles

COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@H](C3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H](C1)OC)O)OC(=O)C)OC

Isomeric Smiles

O=C(O[C@H]1[C@]2(O)C[C@H]3[C@@]45C6N(C)C[C@]([C@H]4[C@@H](OC)[C@H]6[C@@](OC(=O)C)(C[C@@H]2OC)[C@@H]13)(COC)CC[C@@H]5OC)c1ccccc1

Calculated Properties

JChem

Acid pKa

12.863595

H Acceptors

H Donor

LogD (pH = 5.5)

-2.380831

LogD (pH = 7.4)

-1.6274182

Log P

1.0938714

Molar Refractivity

154.4871

Polarizability

62.170486

Polar Surface Area

112.99

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Delphinine8-(Acetyloxy)-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate

IUPAC Traditional name

delphinine

IUPAC name

(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-(acetyloxy)-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Names and Identifiers

Registration numbers

Unique Ingredient Identifier

PubChem CID

Chemspider ID

CAS Number

Wikipedia Title