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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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1 USDMF

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Chemistry

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Also known as: Deforolimus

Molecular Formula

C₅₃H₈₄NO₁₄P

Molecular Weight

990.2 g/mol

InChI Key

BUROJSBIWGDYCN-CTONPOAFSA-N

1 2D Structure

Ridaforolimus

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(16E,24E,26E,28Z)-12-[1-(4-dimethylphosphoryloxy-3-methoxycyclohexyl)propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

2.1.2 InChI

InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19-,37-27+

2.1.3 InChI Key

BUROJSBIWGDYCN-CTONPOAFSA-N

2.1.4 Canonical SMILES

CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC

2.1.5 Isomeric SMILES

CC1CCC2CC(/C(=C\C=C\C=C\C(CC(C(=O)C(C(/C(=C/C(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Ap-23573

2. Ap23573

3. Deforolimus

4. Mk 8669

5. Mk-8669

6. Mk8669

7. Ridaforolimus

2.2.2 Depositor-Supplied Synonyms

1. Deforolimus

2.3 Create Date

2014-09-18

3 Chemical and Physical Properties

Molecular Formula	C₅₃H₈₄NO₁₄P
Molecular Weight	990.2 g/mol
XLogP3	5.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	8
Exact Mass	989.56294335 g/mol
Monoisotopic Mass	989.56294335 g/mol
Topological Polar Surface Area	202 Å²
Heavy Atom Count	69
Formal Charge	0
Complexity	1940
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	15
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1