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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Coral Estramustine Sodium Phosphate

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Chemistry

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Also known as: Ft-0625716, A828977, Disodium [3-[bis(2-chloroethyl)carbamoyloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate, Estra-1,3,5(10)triene-3,17beta-diol 3-[n,n-bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate) sodium salt

Molecular Formula

C₂₃H₃₀Cl₂NNa₂O₆P

Molecular Weight

564.3 g/mol

InChI Key

IIUMCNJTGSMNRO-UHFFFAOYSA-L

1 2D Structure

Estramustine Sodium Phosphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;[3-[bis(2-chloroethyl)carbamoyloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate

2.1.2 InChI

InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2

2.1.3 InChI Key

IIUMCNJTGSMNRO-UHFFFAOYSA-L

2.1.4 Canonical SMILES

CC12CCC3C(C1CCC2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ft-0625716

2. A828977

3. Disodium [3-[bis(2-chloroethyl)carbamoyloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] Phosphate

4. Estra-1,3,5(10)triene-3,17beta-diol 3-[n,n-bis(2-chloroethyl)carbamate] 17-(dihydrogen Phosphate) Sodium Salt

2.3 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₀Cl₂NNa₂O₆P
Molecular Weight	564.3 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	563.0983186 g/mol
Monoisotopic Mass	563.0983186 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	735
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3