(6S,7S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),3-dien-14-yl acetate
AlkaPlorer ID: AK170366
Synonym: None
IUPAC Name: [(6S,7S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate
Structure
SMILES: CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](N=C(O)C5=CC=CC=C5)[C@@]4(C)CO)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChI: InChI=1S/C35H50N2O4/c1-22(37(6)7)31-29(41-23(2)39)20-35(5)28-15-14-27-25(19-26(28)17-18-34(31,35)4)13-16-30(33(27,3)21-38)36-32(40)24-11-9-8-10-12-24/h8-13,17,22,27-31,38H,14-16,18-21H2,1-7H3,(H,36,40)/t22-,27+,28+,29+,30-,31-,33-,34+,35-/m0/s1
InChIKey: RROQRPQYARHZAD-WGWPDDNMSA-N
Reference
Two steroidal alkaloids from Buxus longifolia
PubChem CID: 9985333
LOTUS: LTS0206715
SuperNatural Ⅲ: SN0333366-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Buxus balearica | Buxus | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 562.7950000000002
TPSA？: 82.36
MolLogP？: 6.349200000000008
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|