Molecule

[(2S,6S,10S,12R,13S,14S,16R,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] 2-methylbutanoate

AlkaPlorer ID: AK005067

Synonym: None

IUPAC Name: [(2S,6S,10S,12R,13S,14S,16R,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] 2-methylbutanoate

Structure

SMILES: CCC(C)C(=O)O[C@H]1[C@@H](C2[C@@H](CN3C[C@H](CCC3[C@@]2(C)O)C)C4[C@@]1(C5[C@@H](CC6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)/C(=C\C)/C)O)C)OC(=O)C)O)O

InChI: InChI=1S/C39H59NO11/c1-9-20(4)33(43)49-28-13-14-35(7)26-15-25(48-22(6)41)31-37(35,51-39(26,28)47)16-24-23-18-40-17-19(3)11-12-27(40)36(8,45)29(23)30(42)32(38(24,31)46)50-34(44)21(5)10-2/h9,19,21,23-32,42,45-47H,10-18H2,1-8H3/b20-9-/t19-,21?,23-,24?,25+,26?,27?,28-,29?,30+,31?,32-,35-,36+,37+,38-,39-/m0/s1

InChIKey: JDCJBUJXKILORV-UUMDTAFMSA-N

Reference

Studies on the constituents of Veratrum plants. I. Constituents of Veratrum maackii Reg.; isolation and structure determination of a new alkaloid, maackinine.

PubChem CID: 10169120

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Veratrum maackii	Veratrum	Melanthiaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 717.8970000000004

TPSA？: 172.29

MolLogP？: 2.8708000000000027

Number of H-Donors: 4

Number of H-Acceptors: 12

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi