Cas no 155751-73-8 ((21Z)-12-Hydroxy-14-(1-hydroxypropan-2-yl)-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one)

(21Z)-12-Hydroxy-14-(1-hydroxypropan-2-yl)-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one structure
155751-73-8 structure
Product Name:(21Z)-12-Hydroxy-14-(1-hydroxypropan-2-yl)-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
CAS No:155751-73-8
MF:C49H72O14
MW:885.087596893311
CID:107120
Update Time:2023-08-02

(21Z)-12-Hydroxy-14-(1-hydroxypropan-2-yl)-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one Chemical and Physical Properties

Names and Identifiers

    • 18H-Pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''',6''''']pyrano[2''''',3''''':5'''',6'''']pyrano[2'''',3'''':6''',7''']oxepino[2''',3''':6'',7'']oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-g]oxocin-18-one,1,2,3,4a,5,5a,6a,9,9a,10a,11,11a,12a,13,14,14a,15a,16,16a,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-1-hydroxy-3-(2-hydroxy-1-methylethyl)-9a,13,20,21a,25a,26a,30
    • 18H-Pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''',6''''']py...
    • 18H-Pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''''',3'''''':5''''',6''''']pyrano[2''''',3''''':5'''',6'''']
    • BREVETOXIN 9 (PBTX-9)
    • PBTX-9
    • BREVETOXIN 9
    • BREVETOXIN PBTX-9
    • (21Z)-12-Hydroxy-14-(1-hydroxypropan-2-yl)-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,4
    • (21Z)-12-Hydroxy-14-(1-hydroxypropan-2-yl)-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
    • Inchi： 1S/C49H72O14/c1-24-14-30-35(21-47(6)37(56-30)19-34-44(62-47)25(2)15-42(52)58-34)54-28-11-13-46(5)38(59-43(24)28)20-39-48(7,63-46)22-41-45(4,61-39)12-9-10-27-31(57-41)16-33-32(53-27)18-40-49(8,60-33)36(51)17-29(55-40)26(3)23-50/h9-10,15,24,26-41,43-44,50-51H,11-14,16-23H2,1-8H3/b10-9-
    • InChI Key： HKCCKUJGWOWTDL-KTKRTIGZSA-N
    • SMILES： O1C2(C)CCC3C(C(C)CC4C(CC5(C)C(CC6C(C(C)=CC(=O)O6)O5)O4)O3)OC2CC2C1(C)CC1C(C)(CC=CC3C(CC4C(CC5C(C)(C(CC(C(C)CO)O5)O)O4)O3)O1)O2 |c:45|

Computed Properties

  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 63
  • Rotatable Bond Count: 2
  • Complexity: 1840
  • XLogP3: 3.4
  • Topological Polar Surface Area: 159

(21Z)-12-Hydroxy-14-(1-hydroxypropan-2-yl)-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one Security Information

  • Hazardous Material transportation number：UN 2811 6.1/PG 2
  • WGK Germany：3
  • Hazard Category Code： 26/27/28
  • Safety Instruction： 22-36/37/39-45
  • Hazardous Material Identification： T+
  • HazardClass：6.1(a)
  • PackingGroup：I
  • Storage Condition：?20°C

(21Z)-12-Hydroxy-14-(1-hydroxypropan-2-yl)-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one Related Literature

155751-73-8 ((21Z)-12-Hydroxy-14-(1-hydroxypropan-2-yl)-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one) Related Products

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