2-(8-{[2-(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-1-(2-oxo-2H-pyran-4-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-8-oxooctanamido)-5-[(diaminomethylidene)amino]pentanoic acid
AlkaPlorer ID: AK013217
Synonym: None
IUPAC Name: 2-[[8-[[(3S,5R,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(2-oxopyran-4-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Structure
SMILES: CC(=O)O[C@H]1C[C@]2(O)C3CC[C@@H]4C[C@@H](OC(=O)CCCCCCC(O)=NC(CCCNC(=N)N)C(=O)O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1C1=CC(=O)OC=C1
InChI: InChI=1S/C40H60N4O10/c1-24(45)53-31-23-40(51)29-13-12-26-22-27(14-17-38(26,2)28(29)15-18-39(40,3)35(31)25-16-20-52-34(48)21-25)54-33(47)11-7-5-4-6-10-32(46)44-30(36(49)50)9-8-19-43-37(41)42/h16,20-21,26-31,35,51H,4-15,17-19,22-23H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t26-,27+,28?,29?,30?,31+,35+,38+,39-,40+/m1/s1
InChIKey: IHGHEVRUMFTXHS-UQBAYTCGSA-N
Reference
Studies on Steroids CCVIII. Bufadienolides from Bufo asper
PubChem CID: 10052
LOTUS: LTS0048418
Source
Properties Information
Molecule Weight: 756.938
TPSA？: 234.83
MolLogP？: 5.347970000000004
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 5
Activities Information
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