(2E,4S,6R)-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-[2-(methylammonio)ethyl]hept-2-enoate
AlkaPlorer ID: AK153146
Synonym: None
IUPAC Name: (4S,6R)-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-[2-(methylamino)ethyl]hept-2-enoic acid
Structure
SMILES: CNCCC(=C[C@@H](O)C[C@@H](C)[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)C(=O)O
InChI: InChI=1S/C42H55NO7/c1-25(21-28(44)22-27(36(47)48)16-20-43-7)30-23-41(49)18-19-42(50)29(14-13-26-11-9-8-10-12-26)34-37(2,3)32(46)15-17-38(34,4)33-31(45)24-39(30,5)40(41,6)35(33)42/h8-14,18-19,22,25,28-30,34,43-44,49-50H,15-17,20-21,23-24H2,1-7H3,(H,47,48)/t25-,28+,29+,30+,34+,38-,39-,40+,41-,42+/m1/s1
InChIKey: NSCOFBZHZRQVAM-ADEGWUMGSA-N
Reference
New Modified Eremophilanes from the Roots of <i>Psacalium </i><i>r</i><i>adulifolium</i>
PubChem CID: 162840115
Source
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Properties Information
Molecule Weight: 685.9020000000006
TPSA？: 144.15999999999997
MolLogP？: 5.682700000000006
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 6
Activities Information
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