Chemical Properties of mithramycin a (CAS 18378-89-7)

InChI

InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3

InChI Key

CFCUWKMKBJTWLW-UHFFFAOYSA-N

Formula

C52H76O24

SMILES

COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1

Molecular Weight¹

1085.16

CAS

18378-89-7

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1165.80; 2912.60]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-8.27600e+01
Coefficient B			5.28548e+00
Coefficient C			-2.72748e-03
Coefficient D			4.37360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	1165.80	J/mol×K	273.00	Calculated Property
Cp,gas	1465.12	J/mol×K	353.78	Calculated Property
Cp,gas	1734.91	J/mol×K	434.56	Calculated Property
Cp,gas	1976.55	J/mol×K	515.33	Calculated Property
Cp,gas	2191.41	J/mol×K	596.11	Calculated Property
Cp,gas	2380.89	J/mol×K	676.89	Calculated Property
Cp,gas	2546.37	J/mol×K	757.67	Calculated Property
Cp,gas	2689.22	J/mol×K	838.44	Calculated Property
Cp,gas	2810.84	J/mol×K	919.22	Calculated Property
Cp,gas	2912.60	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to mithramycin a.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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