(2S)-2-(8-{[(1S,2S,5S,7R,10R,11S,13S,14S,15R)-13-(acetyloxy)-11-hydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-8-oxooctanamido)-5-carbamimidamidopentanoic acid
AlkaPlorer ID: AK072896
Synonym: None
IUPAC Name: (2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-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)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCCCCCC(O)=N[C@@H](CCCNC(=N)N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=COC(=O)C=C1
InChI: InChI=1S/C40H60N4O10/c1-24(45)53-31-22-40(51)29-14-13-26-21-27(16-18-38(26,2)28(29)17-19-39(40,3)35(31)25-12-15-33(47)52-23-25)54-34(48)11-7-5-4-6-10-32(46)44-30(36(49)50)9-8-20-43-37(41)42/h12,15,23,26-31,35,51H,4-11,13-14,16-22H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t26-,27+,28+,29-,30+,31+,35+,38+,39-,40+/m1/s1
InChIKey: HDTHCLKLBSPBIS-JBXNKDOXSA-N
Reference
Studies on Steroids CCVIII. Bufadienolides from Bufo asper
PubChem CID: 20054854
CAS: 464-81-3
LOTUS: LTS0163188
SuperNatural Ⅲ: SN0122843-03
NPASS: NPC278214
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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