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Mertansine
CAS: 139504-50-0 | C35H48ClN3O10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139504-50-0
Molecular Formula:
C35H48ClN3O10S
Molecular Mass:
738.30 g/mol
Names and Synonyms:
Mertansine
Emtansine
Maytansine, N2′-deacetyl-N2′-(3-mercapto-1-oxopropyl)-
N2′-Deacetyl-N2′-(3-mercapto-1-oxopropyl)maytansine
Maytansinoid DM 1
DM 1
Mertansine
DM1 maytansine
Identifiers:
SMILES:
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)C2
InChI:
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/s1
Key Properties
Melting Point
190-192 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 738.30 g/mol | CAS Common Chemistry |
| 738.3000000000002 g/mol | RDKit | |
| 737.2748934159999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mertansine | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2CC(O)(N1)C(OC)C=CC=C(C)CC3=CC(OC)=C(Cl)C(=C3)N(C(=O)CC(OC(=O)C(N(C(=O)CCS)C)C)C4(OC4C2C)C)C | CAS Common Chemistry |
| InChI | 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/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ANZJBCHSOXCCRQ-FKUXLPTCSA-N | CAS Common Chemistry |
| Melting Point | 190-192 °C (decomp) | CAS Common Chemistry |
| Name | Maytansinoid DM 1 | CAS Common Chemistry |
| Mertansine | CAS Common Chemistry | |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 159.95999999999998 Ų | RDKit |
| LogP | 4.038800000000003 | RDKit |
| Molar Refractivity | 190.95659999999944 | RDKit |
