chempirical

Maytansinol

C28H37ClN2O8CAS 57103-68-1565.06 g/mol

Open in Covalent MOL file
OClNOOHOOHNOOHO
AlcoholAlkeneAmideAryl halideCarbamateEpoxideEtherLactam

Properties

Molecular formula
C28H37ClN2O8
Molar mass
565.06 g/mol
Exact mass
564.2238 Da
logP
3.12Crippen estimate
Polar surface area
130.1 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
2
Stereocentres
R, S, S, R, S, S, Sin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
57103-68-1
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
InChIKey
QWPXBEHQFHACTK-RZKXNLMUSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Maytansinol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dm4796073-69-373 % 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-methylpropanoate72902-38-672 % similar Ansamitocin P 366584-72-365 % similar Dm1-smcc1228105-51-863 % similar Maytansinoid dm4799840-96-360 % similar Mertansine139504-50-059 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook