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Molecule
Mertansine
CAS: 139504-50-0 · C35H48ClN3O10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139504-50-0
- Molecular Formula
- C35H48ClN3O10S
- Molecular Mass
- 738.30 g/mol
Identifiers
CAS Registry Number
139504-50-0
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 Key
ANZJBCHSOXCCRQ-FKUXLPTCSA-N
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
Names and Synonyms
- Mertansine Common Name
- Emtansine Synonym
- Maytansine, N2′-deacetyl-N2′-(3-mercapto-1-oxopropyl)- Synonym
- N2′-Deacetyl-N2′-(3-mercapto-1-oxopropyl)maytansine Synonym
- Maytansinoid DM 1 Synonym
- DM 1 Synonym
- Mertansine Synonym
- DM1 maytansine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 738.30 g/mol | CAS Common Chemistry |
| 738.3000000000002 g/mol | RDKit | |
| 738.3 g/mol | RDKit | |
| 738.29 g/mol | chempirical lib | |
| 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 |
| 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 |
| 159.96 Ų | RDKit | |
| LogP | 4.038800000000003 | RDKit |
| 4.0388 | RDKit | |
| Molar Refractivity | 190.95659999999944 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 737.2748934159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 738.30 g/mol. Edit any field — others recompute live.
