Molecule

1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1S,2R,3R,7S,10S,13S,14R)-14-isopropyl-1-methyl-12-azatetracyclo[8.6.0.0²,¹³.0³,⁷]hexadecan-2-yl]propan-1-one

AlkaPlorer ID: AK084731

Synonym: None

IUPAC Name: 1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1S,2R,3R,7S,10S,13S,14R)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadecan-2-yl]propan-1-one

Structure

SMILES: CC(C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4CCC[C@H]4[C@@]2(CCC(=O)[C@]2(C)CO[C@@]4(C)CC[C@@H]2O4)[C@H]1NC3

InChI: InChI=1S/C30H49NO3/c1-19(2)22-11-14-28(4)21-10-9-20-7-6-8-23(20)30(28,26(22)31-17-21)16-12-24(32)27(3)18-33-29(5)15-13-25(27)34-29/h19-23,25-26,31H,6-18H2,1-5H3/t20-,21+,22+,23+,25-,26-,27-,28-,29+,30-/m0/s1

InChIKey: AYVDFOROHAKIPA-ZTHZKJRXSA-N

Reference

Alkaloids from the Leaves of <i>Daphniphyllum subverticillatum</i>

PubChem CID: 162918849

LOTUS: LTS0121706

SuperNatural Ⅲ: SN0019038-02

NPASS: NPC123800

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Przewalskia tangutica	Przewalskia	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Erythrina variegata	Erythrina	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Holarrhena pubescens	Holarrhena	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 471.72600000000034

TPSA？: 47.56

MolLogP？: 6.124200000000006

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi