CAS 17666-25-0|VERATRINE|(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0?,??.0?,?.0??,??.0??,??.0??,??]hexacosan...

General Information

Structure

Molecular Formula

C₃₂H₅₀ClNO₉

Molecular Mass

628.1937

Exact Mass

627.31740987

Charge

InChI

InChI=1S/C32H49NO9.ClH/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36;/h6,17,19-24,34,36-40H,7-16H2,1-5H3;1H/b18-6-;/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-;/m0./s1

InChIKey

VSARLHXBMYVYSM-ZLVREPKBSA-N

Canonic Smiles

C/C=C(\C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C)/C.Cl

Isomeric Smiles

Cl.C/C(=C/C)/C(=O)O[C@H]1CC[C@]2(C)[C@@]34C[C@@]5(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]5(O)[C@@H]3CC[C@@H]2[C@]1(O)O4

Calculated Properties

JChem

Acid pKa

10.876743

H Acceptors

H Donor

LogD (pH = 5.5)

-2.2116275

LogD (pH = 7.4)

-0.5279856

Log P

0.8598461

Molar Refractivity

151.5922

Polarizability

61.12232

Polar Surface Area

160.15

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

VERATRINE

IUPAC name

(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0?,??.0?,?.0??,??.0??,??.0??,??]hexacosan-22-yl (2Z)-2-methylbut-2-enoate hydrochloride

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

17666-25-0

PubChem CID

16220094

PubChem SID

162092043

Registration numbers

Properties

Safety Information