dolastatin 10 - Compound Summary (CID 100208)
from mollusk Dolabella auricularia; contains four amino acids, dolavaline, dolaisoleucine, dolaproine, valine and the primary amine dolaphenine; deo-dolastatin 10 is a new dolastatin 10 chiral derivative with MW of 784
Table of Contents Drug and Chemical Information: (Total:1)
Properties Computed from Structure:
Molecular Weight | 785.09092 [g/mol] | Molecular Formula | C42H68N6O6S | XLogP3-AA | 5.8 | H-Bond Donor | 2 | H-Bond Acceptor | 8 | Rotatable Bond Count | 21 | Tautomer Count | 4 | Exact Mass | 784.492105 | MonoIsotopic Mass | 784.492105 | Topological Polar Surface Area | 133 | Heavy Atom Count | 55 | Formal Charge | 0 | Complexity | 1220 | Isotope Atom Count | 0 | Defined Atom StereoCenter Count | 0 | Undefined Atom StereoCenter Count | 9 | Defined Bond StereoCenter Count | 0 | Undefined Bond StereoCenter Count | 0 | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1- methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1, 3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan- 4-yl]-N,3-dimethylbutanamide
Canonical SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C (=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C
InChI: InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27 (4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44- 31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29, 31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)
InChIKey: OFDNQWIFNXBECV-UHFFFAOYSA-N
Compound Information:
Substance Information:
Substances: 7 Links
Category: [for same structure substances]
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| Compound ID | 100208 |
| Molecular Weight | 785.09092 [g/mol] |
| Molecular Formula | C42H68N6O6S |
| XLogP3-AA | 5.8 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 8 |
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