Mertansine
Properties
- Molecular formula
- C35H48ClN3O10S
- Molar mass
- 738.29 g/mol
- Exact mass
- 737.2749 Da
- Melting point
- 190–192 °C (decomposes)
- logP
- 4.04Crippen estimate
- Polar surface area
- 160.0 Ų
- H-bond donors / acceptors
- 3 / 11
- Rotatable bonds
- 7
- Stereocentres
- S, S, S, S, R, S, S, Rin SMILES atom order
- Double bonds
- EE/Z, in SMILES order
Hazards
Danger
- H300 Fatal if swallowed50% of notifiers
- H310 Fatal in contact with skin75% of notifiers
- H314 Causes severe skin burns and eye damage75% of notifiers
- H340 May cause genetic defects75% of notifiers
- H341 Suspected of causing genetic defects25% of notifiers
- H350 May cause cancer50% of notifiers
- H360 May damage fertility or the unborn child75% of notifiers
- H361d Suspected of damaging the unborn child25% of notifiers
- H370 Causes damage to organs75% of notifiers
- H372 Causes damage to organs through prolonged or repeated exposure25% of notifiers
Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P308+P316, P316, P318, P319, P321, P330, P361+P364, P363, P405, P501
Identifiers
CAS number
139504-50-0SMILES
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(N=C(O)O1)[C@H](OC)/C=C/C=C(C)C2InChIKey
ANZJBCHSOXCCRQ-FKUXLPTCSA-NInChI
InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Emtansine
- Maytansine, N2′-deacetyl-N2′-(3-mercapto-1-oxopropyl)-
- N2′-Deacetyl-N2′-(3-mercapto-1-oxopropyl)maytansine
- Maytansinoid DM 1
- DM 1
- DM1 maytansine
Work with Mertansine
Similar compounds
Ansamitocin P 366584-72-382 % similar
Dm4796073-69-371 % similar
Maytansinoid dm4799840-96-361 % similar
Dm1-smcc1228105-51-860 % similar
Maytansinol57103-68-159 % similar
[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-Chloro-12,21-dihydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate72902-38-656 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.