(2S)-2-(7-{[(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}-7-oxoheptanamido)-5-carbamimidamidopentanoic acid
AlkaPlorer ID: AK041522
Synonym: None
IUPAC Name: (2S)-2-[[7-[[(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]-7-oxoheptanoyl]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)CCCCCC(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/C39H58N4O10/c1-23(44)52-30-21-39(50)28-13-12-25-20-26(15-17-37(25,2)27(28)16-18-38(39,3)34(30)24-11-14-32(46)51-22-24)53-33(47)10-6-4-5-9-31(45)43-29(35(48)49)8-7-19-42-36(40)41/h11,14,22,25-30,34,50H,4-10,12-13,15-21H2,1-3H3,(H,43,45)(H,48,49)(H4,40,41,42)/t25-,26+,27+,28-,29+,30+,34+,37+,38-,39+/m1/s1
InChIKey: KMRRYJGABZCSGL-DFBJEOCLSA-N
Reference
Studies on cytotoxic constituents from the skin of the toad<i>Bufo bufo gargarizans</i>
PubChem CID: 46930230
LOTUS: LTS0221960
SuperNatural Ⅲ: SN0189751-01
NPASS: NPC247852
Source
Properties Information
Molecule Weight: 742.911
TPSA？: 234.83
MolLogP？: 4.957870000000004
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 5
Activities Information
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