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1 FDF Dossiers, 1 Canada

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1 Canada

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Chemistry

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Also known as: Mls002702991, Nsc58368, Fumagillin, compd. with dicyclohexylamine (1:1), Fugillin dicyclohexylamine salt, Chembl2006353, Nsc-58368

Molecular Formula

C₃₈H₅₇NO₇

Molecular Weight

639.9 g/mol

InChI Key

OLRILZDTQKZQIG-GRJGWNIVSA-N

1 2D Structure

Fumagillin Dicyclohexylamine Salt

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cyclohexylcyclohexanamine;(2E,4E,6E,8E)-10-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid

2.1.2 InChI

InChI=1S/C26H34O7.C12H23N/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28);11-13H,1-10H2/b7-5+,8-6+,11-9+,12-10+;

2.1.3 InChI Key

OLRILZDTQKZQIG-GRJGWNIVSA-N

2.1.4 Canonical SMILES

CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C.C1CCC(CC1)NC2CCCCC2

2.1.5 Isomeric SMILES

CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C.C1CCC(CC1)NC2CCCCC2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Mls002702991

2. Nsc58368

3. Fumagillin, Compd. With Dicyclohexylamine (1:1)

4. Fugillin Dicyclohexylamine Salt

5. Chembl2006353

6. Nsc-58368

7. Akos032948019

8. Fumagillin, Compd. With Dicyclohexylamine

9. 2,6,8-decatetraenedioic Acid, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro[2.5]oct-6-yl Ester, Compd. With Dicyclohexylamine (1:1)

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₅₇NO₇
Molecular Weight	639.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Exact Mass	639.41350316 g/mol
Monoisotopic Mass	639.41350316 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	995
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2