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C₇₂H₉₅ClN₁₄O₁₄CAS 183552-38-71416.09 g/mol

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Alcohol Amide Aryl halide Phenol Secondary amine

Properties

Molecular formula: C₇₂H₉₅ClN₁₄O₁₄
Molar mass: 1416.09 g/mol
Exact mass: 1414.6841 Da
logP: 1.17Crippen estimate
Polar surface area: 425.0 Å²
H-bond donors / acceptors: 13 / 16
Rotatable bonds: 38
Stereocentres: R, S, S, S, R, S, S, R, R, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number

183552-38-7

SMILES

C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C

InChIKey

AIWRTTMUVOZGPW-HSPKUQOVSA-N

InChI

InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.48 (d, J = 1.8 Hz, 1H), 8.45 (dd, J = 4.9, 1.8 Hz, 1H), 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.78 (d, J = 8.3 Hz, 1H), 7.70 (d, J = 1.3 Hz, 1H), 7.54 (dt, J = 7.7, 1.8 Hz, 1H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 7.33 (d, J = 7.7 Hz, 2H), 7.33 (dd, J = 8.3, 1.3 Hz, 1H), 7.23 (dd, J = 7.7, 4.9 Hz, 1H), 7.20 (d, J = 7.7 Hz, 2H), 7.10 (d, J = 7.7 Hz, 2H), 6.74 (d, J = 7.7 Hz, 2H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.80 (br s, 2H), 5.80 (br s, 2H), 5.30 (br s, 1H), 5.09 (td, J = 7.0, 5.0 Hz, 1H), 5.08 (t, J = 7.0 Hz, 1H), 5.08 (td, J = 7.0, 5.0 Hz, 1H), 5.08 (td, J = 7.0, 5.0 Hz, 1H), 5.08 (td, J = 7.0, 5.0 Hz, 1H), 4.98 (td, J = 7.0, 5.0 Hz, 1H), 4.73 (qd, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.26 (t, J = 7.0 Hz, 1H), 4.15 (d, J = 7.0 Hz, 2H), 3.41 (t, J = 7.0 Hz, 2H), 3.16 (d, J = 7.0 Hz, 2H), 3.16 (d, J = 7.0 Hz, 2H), 3.16 (d, J = 7.0 Hz, 2H), 3.16 (d, J = 7.0 Hz, 2H), 2.90 (sept, J = 7.0 Hz, 1H), 2.85 (s, 3H), 2.75 (d, J = 7.0 Hz, 2H), 2.62 (t, J = 7.0 Hz, 2H), 2.16 (q, J = 7.0 Hz, 2H), 2.02 (s, 3H), 2.00 (br s, 1H), 1.91 (quint, J = 7.0 Hz, 2H), 1.80 (q, J = 7.0 Hz, 2H), 1.80 (t, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 1H), 1.51 (quint, J = 7.0 Hz, 2H), 1.39 (d, J = 7.0 Hz, 3H), 1.27 (quint, J = 7.0 Hz, 2H), 1.20 (br s, 1H), 1.10 (d, J = 7.0 Hz, 6H), 0.86 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 175.9, 173.6, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 172.1, 171.6, 171.6, 171.1, 152.5, 149.3, 147.1, 142.1, 141.6, 139.5, 136.7, 135.4, 133.5, 132.0, 130.8, 129.2, 128.8, 128.5, 128.0, 128.0, 127.9, 127.4, 125.9, 125.9, 125.3, 123.7, 115.5, 68.8, 67.2, 67.0, 60.2, 59.4, 59.4, 59.4, 57.3, 54.5, 53.8, 52.7, 51.4, 46.7, 44.8, 43.6, 40.3, 40.3, 40.3, 40.2, 37.8, 34.2, 32.9, 31.8, 25.8, 24.2, 23.1, 22.4, 21.6, 21.6, 19.7, 19.6.

[M + H]+

[M + H]+ Calcd for C72H96ClN14O14 1415.6913

[M + Na]+

[M + Na]+ Calcd for C72H95ClN14NaO14 1437.6733

[M − H]−

[M − H]− Calcd for C72H94ClN14O14 1413.6768

Elemental analysis

Anal. Calcd for C72H95ClN14O14: C, 61.07; H, 6.76; N, 13.85.