(4R,5S,6S)-5-{[(diaminomethylidene)ammonio]methyl}-6-[(2S,7S,8S,9R,12R,14R,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-[(E)-2-phenylethenyl]pentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-1(18),10-dien-14-yl]-4-hydroxy-2-[(2S)-2-hydroxypropy
AlkaPlorer ID: AK094837
Synonym: None
IUPAC Name: (4R,5S,6S)-5-[(diaminomethylideneamino)methyl]-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[(2S)-2-hydroxypropyl]hept-2-enoic acid
Structure
SMILES: C[C@H]([C@@H](CN=C(N)N)[C@H](O)C=C(C[C@H](C)O)C(=O)O)[C@@H]1C[C@]2(O)C=C[C@@]3(O)C4=C(C(=O)C[C@@]1(C)[C@]42C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1[C@@H]3C=CC1=CC=CC=C1
InChI: InChI=1S/C44H59N3O8/c1-24(48)19-27(37(52)53)20-31(49)28(23-47-38(45)46)25(2)30-21-43(54)17-18-44(55)29(14-13-26-11-9-8-10-12-26)35-39(3,4)33(51)15-16-40(35,5)34-32(50)22-41(30,6)42(43,7)36(34)44/h8-14,17-18,20,24-25,28-31,35,48-49,54-55H,15-16,19,21-23H2,1-7H3,(H,52,53)(H4,45,46,47)/t24-,25+,28+,29-,30-,31+,35-,40+,41+,42-,43+,44-/m0/s1
InChIKey: RTOACUNKZLCRTQ-GRXJTPOPSA-N
Reference
Cytotoxic Ceanothane- and Lupane-Type Triterpenoids from the Roots of <i>Ziziphus jujuba</i>
PubChem CID: 163098846
Source
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Properties Information
Molecule Weight: 757.969
TPSA？: 216.76
MolLogP？: 4.343600000000004
Number of H-Donors: 7
Number of H-Acceptors: 8
RingCount: 6
Activities Information
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