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name Structure Reference Source Properties Activities Metabolism

(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-22,24-bis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-19,21-bis[(2-methylpropanoyl)oxy]-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-tri

AlkaPlorer ID: AK186878

Synonym: None

IUPAC Name: [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-22,24-diacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-19,21-bis(2-methylpropanoyloxy)-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate

Structure

SMILES: CC(=O)OC[C@]12[C@H](OC(=O)C(C)C)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)C1=CN(C)C(=O)C=C1)[C@@H]2OC(=O)C(C)C)[C@]4(C)O

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InChI: InChI=1S/C47H58N2O19/c1-21(2)39(54)66-37-33(62-26(8)51)31-35(63-27(9)52)47-45(11,59)36(65-41(56)24(6)23(5)32-29(14-13-17-48-32)43(58)61-19-44(31,10)68-47)34(64-42(57)28-15-16-30(53)49(12)18-28)38(67-40(55)22(3)4)46(37,47)20-60-25(7)50/h13-18,21-24,31,33-38,59H,19-20H2,1-12H3/t23-,24-,31+,33+,34-,35+,36-,37+,38-,44-,45-,46+,47-/m0/s1

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InChIKey: XGUYYGNXSRKZNU-XJYISSNZSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Semialarium mexicanum Semialarium Celastraceae Celastrales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 954.976

TPSA？: 274.74999999999994

MolLogP？: 2.298300000000005

Number of H-Donors: 1

Number of H-Acceptors: 21

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information