123884-00-4
AlkaPlorer ID: AK028307
Synonym: None
IUPAC Name: [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
Structure
SMILES: COC1=CC(=O)N(C(=O)[C@@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@H]1CC1=CC=CC=C1
InChI: InChI=1S/C45H68N6O9/c1-26(2)36(46-40(53)37(27(3)4)47(9)10)42(55)48(11)38(28(5)6)43(56)49-22-16-20-31(49)41(54)50-23-17-21-32(50)45(58)60-39(29(7)8)44(57)51-33(34(59-12)25-35(51)52)24-30-18-14-13-15-19-30/h13-15,18-19,25-29,31-33,36-39H,16-17,20-24H2,1-12H3,(H,46,53)/t31-,32-,33-,36-,37-,38-,39-/m0/s1
InChIKey: LQKSHSFQQRCAFW-CCVNJFHASA-N
Reference
Isolation and structure of the cytostatic linear depsipeptide dolastatin 15
PubChem CID: 9918978
LOTUS: LTS0072429
NPASS: NPC489055
Source
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Properties Information
Molecule Weight: 837.072
TPSA？: 169.67
MolLogP？: 4.0969000000000095
Number of H-Donors: 1
Number of H-Acceptors: 10
RingCount: 4