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name Structure Reference Source Properties Activities Metabolism

(3S,6S,9S,15S,18S,24S,29aS)-3,15-bis[(2S)-butan-2-yl]-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

AlkaPlorer ID: AK051162

Synonym: None

IUPAC Name: (3S,9S,12S,18S,21S,24S,27S)-12,24-bis[(2S)-butan-2-yl]-3-(hydroxymethyl)-9,18,21-tris(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)CN=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CO)N=C(O)CN=C(O)[C@H](CC(C)C)N=C1O

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InChI: InChI=1S/C42H73N9O10/c1-11-25(9)34-40(59)47-28(17-23(5)6)37(56)43-19-32(53)45-30(21-52)42(61)51-15-13-14-31(51)39(58)50-35(26(10)12-2)41(60)48-29(18-24(7)8)38(57)46-27(16-22(3)4)36(55)44-20-33(54)49-34/h22-31,34-35,52H,11-21H2,1-10H3,(H,43,56)(H,44,55)(H,45,53)(H,46,57)(H,47,59)(H,48,60)(H,49,54)(H,50,58)/t25-,26-,27-,28-,29-,30-,31-,34-,35-/m0/s1

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InChIKey: IWKWVRMBZLGYAK-WAJLRALXSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Jatropha curcas Jatropha Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 864.0989999999998

TPSA？: 301.26000000000005

MolLogP？: 6.077400000000009

Number of H-Donors: 9

Number of H-Acceptors: 10

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Plasmodium falciparum Plasmodium falciparum IC50 10000000.0 nM 10.1021/np5007668

Metabolism Information