2-[(Z)-{2-[(E)-[(10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)(hydroxy)methylidene]amino]-1-hydroxypropylidene}amino]acetic acid
AlkaPlorer ID: AK103376
Synonym: None
IUPAC Name: 2-[[(2S)-2-[[(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]propanoyl]amino]acetic acid
Structure
SMILES: C[C@H](N=C(O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=NCC(=O)O
InChI: InChI=1S/C35H56N2O6/c1-20(28(42)36-19-26(39)40)37-29(43)35-15-13-30(2,3)17-22(35)21-9-10-25-32(6)18-23(38)27(41)31(4,5)24(32)11-12-34(25,8)33(21,7)14-16-35/h9,20,22-25,27,38,41H,10-19H2,1-8H3,(H,36,42)(H,37,43)(H,39,40)/t20-,22-,23+,24-,25+,27-,32-,33+,34+,35-/m0/s1
InChIKey: UEBMLYZEQXVMQL-QKPILCRPSA-N
Source
Properties Information
Molecule Weight: 600.8410000000003
TPSA？: 142.94
MolLogP？: 6.505900000000007
Number of H-Donors: 5
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | Activity | 134.5 | % | 10.1016/j.bmc.2008.12.041 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | Activity | 184.8 | % | 10.1016/j.bmc.2008.12.041 |