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Maytansinol

CAT: 0926-FM44850-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FM44850-02Size:25 mg
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CAS Number
57103-68-1
Synonyms
3-O-De[2-[methyl (acetyl) amino]-1-oxopropyl]maytansine
MDL Number
MFCD28144515
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) O) C) \C) OC) (NC (=O) O2) O
Molecular Formula
C28H37ClN2O8
Molecular Weight
565.05 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Maytansinol

has antineoplastic activity; structure in first source

CAS Number57103-68-1
PubChem CID9915934
IUPAC Name(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
Molecular FormulaC28H37ClN2O8
Molecular Weight565.1
XLogP1.5
Topological Polar Surface Area130
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count39
Formal Charge0
Complexity993
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)O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/b9-7+,15-8+/t16-,20+,21+,22-,25+,27+,28+/m1/s1
InChIKey
QWPXBEHQFHACTK-RZKXNLMUSA-N
Chemical Structure
2D Structure
2D structure of Maytansinol
CAS: 57103-68-1
CID: 9915934
Formula: C28H37ClN2O8
MW: 565.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight565.1
XLogP31.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass564.2238438
Monoisotopic Mass564.2238438
Topological Polar Surface Area130 Ų
Heavy Atom Count39
Formal Charge0
Complexity993
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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