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Verrucamide B

AlkaPlorer ID: AK082060

Synonym: None

IUPAC Name: (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-butan-2-yl-18,24-bis(1-hydroxyethyl)-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone

Structure

SMILES: CCC(C)[C@@H]1N=C(O)CN=C(O)[C@@H](C)N(C)C(=O)[C@H](C(C)C)N=C(O)[C@H](C(C)O)N(C)C(=O)[C@H](C(C)C)N=C(O)[C@H](C(C)O)N(C)C(=O)[C@H](C(C)C)N=C(O)CN=C(O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N=C(O)[C@H](CO)N=C(O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C1=O

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InChI: InChI=1S/C67H112N14O18/c1-22-38(12)52-67(99)78(18)45(32-83)62(94)79(19)53(37(10)11)59(91)70-43(31-82)57(89)73-50(35(6)7)64(96)77(17)44(28-42-26-24-23-25-27-42)58(90)69-30-46(86)71-48(33(2)3)65(97)80(20)54(40(14)84)61(93)75-51(36(8)9)66(98)81(21)55(41(15)85)60(92)74-49(34(4)5)63(95)76(16)39(13)56(88)68-29-47(87)72-52/h23-27,33-41,43-45,48-55,82-85H,22,28-32H2,1-21H3,(H,68,88)(H,69,90)(H,70,91)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)/t38?,39-,40?,41?,43+,44-,45+,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1

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InChIKey: JZQBDJISEJPACT-VNNKLTEMSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None Verrucaria Verrucariaceae Verrucariales Eurotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 1401.7129999999995

TPSA？: 463.50000000000017

MolLogP？: 3.1605000000000087

Number of H-Donors: 12

Number of H-Acceptors: 18

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information