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Verrucamide A

AlkaPlorer ID: AK082051

Synonym: None

IUPAC Name: (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6,42-di(butan-2-yl)-18,24-bis(1-hydroxyethyl)-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36-tetra(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)CC)N(C)C(=O)[C@H](CO)N(C)C1=O

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InChI: InChI=1S/C68H114N14O18/c1-22-38(11)53-68(100)79(18)46(33-84)63(95)80(19)54(39(12)23-2)60(92)71-44(32-83)58(90)74-51(36(7)8)65(97)78(17)45(29-43-27-25-24-26-28-43)59(91)70-31-47(87)72-49(34(3)4)66(98)81(20)55(41(14)85)62(94)76-52(37(9)10)67(99)82(21)56(42(15)86)61(93)75-50(35(5)6)64(96)77(16)40(13)57(89)69-30-48(88)73-53/h24-28,34-42,44-46,49-56,83-86H,22-23,29-33H2,1-21H3,(H,69,89)(H,70,91)(H,71,92)(H,72,87)(H,73,88)(H,74,90)(H,75,93)(H,76,94)/t38?,39?,40-,41?,42?,44+,45-,46+,49+,50+,51+,52+,53+,54+,55+,56+/m1/s1

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InChIKey: BUPUBRBSFXCQCS-YKZDBECRSA-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: 1415.7399999999996

TPSA？: 463.50000000000017

MolLogP？: 3.550600000000011

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