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Ansamitocin P3

  • Name Ansamitocin P3
  • EINECSN/A
  • CAS No. 66584-72-3
  • Density1.29
  • PSA136.16000
  • LogP4.71740
  • SolubilityN/A
  • Melting Point190-192℃
  • FormulaC32H43ClN2O9
  • Boiling Point833.1°C at 760 mmHg
  • Molecular Weight635.154
  • Flash Point457.7°C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety26-36
  • Risk Codes20/22-36/37/38
  • Molecular Structure
    Molecular Structure of 66584-72-3 (ansamitocin P-3)
  • Hazard SymbolsXn
  • SynonymsXn
  • Article Data4

Ansamitocin P3 Specification

The Ansamitocin P3, with the CAS registry number 66584-72-3. It belongs to the product categories of medicines and drugs. This chemical's molecular formula is C32H43ClN2O9 and molecular weight is 635.14. Its systematic name is Maytansine,2'-de(acetylmethylamino)-2'-methyl-.

Physical properties about Ansamitocin P3 are:
(1)ACD/LogP: 4.674; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.67; (4)ACD/LogD (pH 7.4): 4.67; (5)ACD/BCF (pH 5.5): 2101.74; (6)ACD/BCF (pH 7.4): 2095.43; (7)ACD/KOC (pH 5.5): 8315.59; (8)ACD/KOC (pH 7.4): 8290.63; (9)#H bond acceptors: 11; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.583; (13)Molar Refractivity: 163.432 cm3; (14)Molar Volume: 488.827 cm3; (15)Surface Tension: 54.992000579834 dyne/cm; (16)Density: 1.299 g/cm3; (17)Flash Point: 457.658 °C; (18)Enthalpy of Vaporization: 126.905 kJ/mol; (19)Boiling Point: 833.125 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C;

You can still convert the following datas into molecular structure:
(1)SMILES:O=C1O[C@H]4C[C@@](O)(N1)[C@H](OC)/C=C/C=C(/C)Cc2cc(c(Cl)c(OC)c2)N(C(=O)C[C@H](OC(=O)C(C)C)[C@@]3(O[C@H]3[C@@H]4C)C)C;
(2)Std. InChI:InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10-/t19-,23+,24-,25+,28+,31+,32+/m1/s1;
(3)Std. InChIKey:OPQNCARIZFLNLF-DQJFBWACSA-N;

The toxicity data of Ansamitocin P3 as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 625ug/kg (.625mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #78-130495,

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