Dm4

C₃₈H₅₄ClN₃O₁₀SCAS 796073-69-3780.37 g/mol

Open in Covalent MOL file

Alcohol Alkene Amide Aryl halide Carbamate Epoxide Ester Ether Lactam Thiol

Properties

Molecular formula: C₃₈H₅₄ClN₃O₁₀S
Molar mass: 780.37 g/mol
Exact mass: 779.3218 Da
logP: 5.00Crippen estimate
Polar surface area: 156.5 Å²
H-bond donors / acceptors: 3 / 11
Rotatable bonds: 8
Stereocentres: R, S, S, R, S, S, S, Sin SMILES atom order
Double bonds: E, EE/Z, in SMILES order

Hazards

Danger

H300 Fatal if swallowed50% of notifiers
H301 Toxic if swallowed25% of notifiers
H310 Fatal in contact with skin50% of notifiers
H311 Toxic in contact with skin25% of notifiers
H314 Causes severe skin burns and eye damage50% of notifiers
H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H331 Toxic if inhaled25% of notifiers
H340 May cause genetic defects75% of notifiers
H341 Suspected of causing genetic defects25% of notifiers
H360 May damage fertility or the unborn child50% of notifiers
H361 Suspected of damaging fertility or the unborn child25% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child25% of notifiers
H370 Causes damage to organs50% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P308+P316, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

796073-69-3

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)CCC(C)(C)S)C)\C)OC)(NC(=O)O2)O

InChIKey

JFCFGYGEYRIEBE-YVLHJLIDSA-N

InChI

InChI=1S/C38H54ClN3O10S/c1-21-12-11-13-28(49-10)38(47)20-27(50-35(46)40-38)22(2)33-37(6,52-33)29(51-34(45)23(3)41(7)30(43)14-15-36(4,5)53)19-31(44)42(8)25-17-24(16-21)18-26(48-9)32(25)39/h11-13,17-18,22-23,27-29,33,47,53H,14-16,19-20H2,1-10H3,(H,40,46)/b13-11+,21-12+/t22-,23+,27+,28-,29+,33+,37+,38+/m1/s1

Weigh it out

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

Names and synonyms

1 names

Ravtansine

Work with Dm4

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

Maytansinoid dm4799840-96-383 % similar Maytansinol57103-68-173 % similar Dm1-smcc1228105-51-873 % similar Mertansine139504-50-071 % 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-methylpropanoate72902-38-670 % similar Ansamitocin P 366584-72-363 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook