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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Nsc376128, From dolabella auricularia (sea hare), Neuro_000215, Schembl13840941, Ft-0699905

Molecular Formula

C₄₂H₆₈N₆O₆S

Molecular Weight

785.1 g/mol

InChI Key

OFDNQWIFNXBECV-UHFFFAOYSA-N

2-(dimethylamino)-N-[1-({3-methoxy-1-[2-(1-methoxy-2-methyl-2-{[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl}(methyl)carbamoyl)-2-methylpropyl]-3-methylbutanamide is a natural product found in Dolabella auricularia with data available.

1 2D Structure

Dolastatin 10

2 Identification

2.1 Computed Descriptors

2.1.1 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

2.1.2 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)

2.1.3 InChI Key

OFDNQWIFNXBECV-UHFFFAOYSA-N

2.1.4 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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Nsc376128

2. From Dolabella Auricularia (sea Hare)

3. Neuro_000215

4. Schembl13840941

5. Ft-0699905

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₆₈N₆O₆S
Molecular Weight	785.1 g/mol
XLogP3	5.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	21
Exact Mass	784.49210508 g/mol
Monoisotopic Mass	784.49210508 g/mol
Topological Polar Surface Area	162 Å²
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