Vedotin

C₃₉H₆₇N₅O₇CAS 646502-53-6717.99 g/mol

Open in Covalent MOL file

Alcohol Amide Ether Secondary amine

Properties

Molecular formula: C₃₉H₆₇N₅O₇
Molar mass: 717.99 g/mol
Exact mass: 717.5040 Da
logP: 3.53Crippen estimate
Polar surface area: 149.5 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 20
Stereocentres: S, R, S, R, R, R, S, S, Sin SMILES atom order

Hazards

Danger

H300+H310+H330 Fatal if swallowed, in contact with skin or if inhaled92.7% of notifiers
H300 Fatal if swallowed97.6% of notifiers
H310 Fatal in contact with skin92.7% of notifiers
H315 Causes skin irritation92.7% of notifiers
H319 Causes serious eye irritation92.7% of notifiers
H330 Fatal if inhaled97.6% of notifiers
H335 May cause respiratory irritation92.7% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

646502-53-6

SMILES

CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC

InChIKey

DASWEROEPLKSEI-AWNAIHLBSA-N

InChI

InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34?,35+,36+/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.37 (d, J = 7.0 Hz, 1H), 4.76 (m, J = 7.0, 5.0 Hz, 1H), 4.73 (dd, J = 7.0, 5.0 Hz, 1H), 4.38 (t, J = 7.0 Hz, 1H), 4.13 (q, J = 7.0 Hz, 1H), 4.13 (t, J = 7.0 Hz, 1H), 3.74 (q, J = 7.0 Hz, 1H), 3.58 (d, J = 7.0 Hz, 1H), 3.41 (t, J = 7.0 Hz, 2H), 3.30 (s, 3H), 3.30 (s, 3H), 2.85 (s, 3H), 2.73 (quint, J = 7.0 Hz, 1H), 2.55 (d, J = 7.0 Hz, 2H), 2.43 (s, 3H), 2.08 (m, J = 7.0 Hz, 1H), 2.04 (m, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 1.91 (m, J = 7.0 Hz, 2H), 1.91 (m, J = 7.0 Hz, 2H), 1.83 (sept, J = 7.0 Hz, 1H), 1.27 (quint, J = 7.0 Hz, 2H), 1.20 (br s, 1H), 1.14 (d, J = 7.0 Hz, 3H), 1.11 (d, J = 7.0 Hz, 3H), 0.86 (t, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 6H), 0.86 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.1, 173.9, 172.1, 171.6, 140.8, 128.5, 127.5, 126.9, 85.8, 83.6, 77.2, 72.5, 64.7, 64.0, 63.1, 54.1, 51.7, 51.4, 44.0, 38.4, 36.6, 33.5, 31.3, 30.6, 29.4, 28.3, 26.9, 25.5, 22.3, 17.6, 16.5, 16.2, 15.3, 11.5, 9.6.

[M + H]+

[M + H]+ Calcd for C39H68N5O7 718.5113

[M + Na]+

[M + Na]+ Calcd for C39H67N5NaO7 740.4933

[M − H]−

[M − H]− Calcd for C39H66N5O7 716.4968

Elemental analysis

Anal. Calcd for C39H67N5O7: C, 65.24; H, 9.41; N, 9.75.