(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14S,15R,16R,17S,18R)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate
AlkaPlorer ID: AK207238
Synonym: None
IUPAC Name: [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14S,15R,16R,17S,18R)-8-acetyloxy-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Structure
SMILES: CCN1C[C@]2(COC)[C@H](O)[C@@H](O)[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6OC(=O)C5=CC=C(OC)C=C5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14
InChI: InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)26-25(45-6)23-27(36)35(26,30(46-7)24(38)28(32)39)20-13-33(41)21(44-5)14-34(23,48-17(2)37)22(20)29(33)47-31(40)18-9-11-19(43-4)12-10-18/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21+,22-,23+,24-,25+,26-,27-,28-,29-,30+,32-,33+,34-,35+/m1/s1
InChIKey: NGQFJGJYHKQJFM-OOHMBUEHSA-N
Reference
Norditerpenoid alkaloids from Aconitum transsectum
PubChem CID: 101939155
LOTUS: LTS0104106
SuperNatural Ⅲ: SN0245010-01
NPASS: NPC208010
Source
Properties Information
Molecule Weight: 675.7720000000004
TPSA？: 162.68
MolLogP？: 0.6567000000000047
Number of H-Donors: 3
Number of H-Acceptors: 13
RingCount: 7
Activities Information
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