disodium (1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl N,N-bis(2-chloroethyl)carbamate hydrate hydrogen phosphate

• ChemBase ID: 154444
• Molecular Formular: C23H34Cl2NNa2O8P
• Molecular Mass: 600.377261
• Monoisotopic Mass: 599.11944761
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OC(=O)N(CCCl)CCCl.O.OP(=O)([O-])[O-].[Na+].[Na+]
• Canonical SMILES: [O-]P(=O)(O)[O-].ClCCN(C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)CCCl.O.[Na+].[Na+]
• InChI: InChI=1S/C23H31Cl2NO3.2Na.H3O4P.H2O/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27;;;1-5(2,3)4;/h3,5,14,18-21,27H,2,4,6-13H2,1H3;;;(H3,1,2,3,4);1H2/q;2*+1;;/p-2/t18-,19-,20+,21+,23+;;;;/m1..../s1
• InChIKey: GLYHYZRQKSFHAU-PPFMMEELSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl N,N-bis(2-chloroethyl)carbamate hydrate hydrogen phosphate
• IUPAC Traditional name: disodium estramustine hydrate hydrogen phosphate
• Synonyms: Estra-1,3,5(10)triene-3,17β-diol 3-[N,N-bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate) sodium salt; Estradiol 3-bis(2-chloroethyl)carbamate 17-(dihydrogen phosphate) sodium salt; Estramustine sodium phosphate

Database IDs

• CAS Number: 52205-73-9
• EC Number: 257-735-7
• PubChem SID: 162248583
• PubChem CID: 71311863

CALCULATED PROPERTIES

• Acid pKa: 19.377693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.099114
• LogD (pH = 7.4): 5.099114
• Log P: 5.099114
• Molar Refractivity: 116.2129 cm^3
• Polarizability: 45.46336 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL

Safety Information

• RTECS: KG7350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37
• Safety Statements: 26
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: room temp

Product Information

• Empirical Formula (Hill Notation): C23H30Cl2NNa2O6P

DETAILS

Sigma Aldrich - E0407

Biochem/physiol Actions
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