CAS Registry Number®
79592-91-9
CAS Name
Crassicauline A
Molecular Formula
C35H49NO10
Molecular Mass
643.76
Compound Properties
-
Melting Point (1)
162.5-164.5 °C
Source(s)
- (1) Wang, Feng-Peng; Yaoxue Tongbao, (1981), 16(2), 49, CAplus
Other Names and Identifiers
InChI
InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-,35+/m1/s1
InChIKey
InChIKey=GAZDXIGXYWVWQX-IBOHHWAHSA-N
SMILES
O(C)[C@@H]1[C@]23[C@]4([C@]5([C@@](OC(C)=O)([C@@]6([C@]2(N(CC)C[C@@](COC)([C@]3([C@H]6OC)[H])CC1)[H])[H])C[C@H](OC)[C@@](O)(C4)[C@@H]5OC(=O)C7=CC=C(OC)C=C7)[H])[H]
Canonical SMILES
O=C(OC1C2C3CC1(O)C(OC)CC2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6)C7=CC=C(OC)C=C7
Other Names for this Substance
- Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(4-methoxybenzoate), (1α,6α,14α,16β)-
- 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-8,13,14-triol deriv.
- Crassicauline A
- Crassicauline I
- 3-Deoxyyunaconitine
- Crassicaulin A
