Ansamitocin P3 supplier | CasNO.66584-72-3

Name
ansamitocin P-3
EINECS
CAS No. 66584-72-3
Article Data4
CAS DataBase
Density 1.29
Solubility
Melting Point 190-192℃
Formula C₃₂H₄₃ClN₂O₉
Boiling Point 833.1°C at 760 mmHg
Molecular Weight 635.154
Flash Point 457.7°C
Transport Information
Appearance
Safety 26-36
Risk Codes 20/22-36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms TAM-330;11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate;Maytansine, 2-de (acetylmethylamino)-2-methyl-;Antibiotic C15003P3;Maytansine,2'-de(acetylmethylamino)-2'- methyl-;MAYTANSINE DERIV;C 15003P3;Tam 330;2-De(acetylmethylamino)-2-methylmaytansine;Ansamitocin P3;C15003P3;4,24-Dioxa-9, 22-diazatetracyclo[19.3.1.110,14.03,5]hexacosane, maytansine deriv.;Maytansine, 2-de(acetylmethylamino)-2-methyl-;Antibiotic C 15003P3;Ansamitosin P3;Ansamitocin P 3;
PSA 136.16000
LogP 4.71740

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 C₃₂H₄₃ClN₂O₉and 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,

Product Name

ansamitocin P-3

Ansamitocin P3 Specification

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