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Mertansine

CAT: 0572-TRC-M257800-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M257800-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
139504-50-0
Synonyms
N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)-maytansine; DM 1; Maytansinoid DM 1; N2'-Deacetyl-N2'-(3-mercapto-1-oxopropyl)maytansine
Hazard Statement
Fatal if swallowed; UN number: UN2928; Packing Group: I
Purity
>95% (HPLC)
Smiles
O=C(C[C@H](OC([C@H](C)N(C)C(CCS)=O)=O)[C@@]([C@H]1[C@@H]2C)(O1)C)N(C)C3=CC(C/C(C)=C/C=C/[C@@H](OC)[C@]4(O)NC(O[C@H]2C4)=O)=CC(OC)=C3Cl
Molecular Formula
C35H48ClN3O10S
Molecular Weight
738.29
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Mertansine

Mertansine is an organic heterotetracyclic compound and 19-membered macrocyclic lactam that is maytansine in which one of the hydrogens of the terminal N-acetyl group is replaced by a sulfanylmethyl group. It has a role as an antineoplastic agent and a tubulin modulator. It is a carbamate ester, a thiol, an epoxide, an organochlorine compound, an organic heterotetracyclic compound, an alpha-amino acid ester and a maytansinoid. It is functionally related to a maytansine.

CAS Number139504-50-0
PubChem CID11343137
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
Molecular FormulaC35H48ClN3O10S
Molecular Weight738.3
XLogP2.2
Topological Polar Surface Area157
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count50
Formal Charge0
Complexity1340
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\C)OC)(NC(=O)O2)O
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
InChIKey
ANZJBCHSOXCCRQ-FKUXLPTCSA-N
Chemical Structure
2D Structure
2D structure of Mertansine
CAS: 139504-50-0
CID: 11343137
Formula: C35H48ClN3O10S
MW: 738.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight738.3
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass737.2748936
Monoisotopic Mass737.2748936
Topological Polar Surface Area157 Ų
Heavy Atom Count50
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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