methyl 23-ethyl-18-(1-hydroxyethyl)-16,22-dioxa-3,13,25,35-tetraazatridecacyclo[21.15.1.1¹⁰,¹³.0¹,²⁵.0²,²⁸.0³,²¹.0⁴,⁹.0¹⁰,²¹.0¹⁵,¹⁷.0²⁰,²⁴.0²⁸,³⁶.0²⁹,³⁴.0¹⁸,⁴⁰]tetraconta-4,6,8,29,31,33,36-heptaene-37
AlkaPlorer ID: AK193725
Synonym: None
IUPAC Name: methyl (1S,2S,10R,15R,17S,18S,20S,21R,23S,24S,28S,40S)-23-ethyl-18-[(1S)-1-hydroxyethyl]-16,22-dioxa-3,13,25,35-tetrazatridecacyclo[21.15.1.110,13.01,25.02,28.03,21.04,9.010,21.015,17.020,24.028,36.029,34.018,40]tetraconta-4,6,8,29,31,33,36-heptaene-37-carboxylate
Structure
SMILES: CC[C@]12C[C@]34CC(C(=O)OC)=C5NC6=CC=CC=C6[C@]56CCN3[C@H]1[C@@H]1C[C@]3([C@H](C)O)[C@@H]5O[C@@H]5CN5CC[C@@]7(C8=CC=CC=C8N([C@H]46)[C@@]17O2)[C@@H]53
InChI: InChI=1S/C40H44N4O5/c1-4-36-20-35-17-22(32(46)47-3)29-37(23-9-5-7-11-26(23)41-29)13-16-43(35)30(36)25-18-38(21(2)45)31-28(48-31)19-42-15-14-39(34(38)42)24-10-6-8-12-27(24)44(33(35)37)40(25,39)49-36/h5-12,21,25,28,30-31,33-34,41,45H,4,13-20H2,1-3H3/t21-,25-,28+,30-,31+,33+,34-,35-,36-,37+,38-,39+,40+/m0/s1
InChIKey: HPKFVHXGNALUBL-ADOMWAHWSA-N
Reference
Sesquiterpene lactones and other constituents from Australian Helipterum species
PubChem CID: 162989242
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 660.8150000000003
TPSA？: 90.03999999999999
MolLogP？: 3.655400000000002
Number of H-Donors: 2
Number of H-Acceptors: 9
RingCount: 13
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|