Cas no 97958-42-4 ((7Z)-3-(2-formylprop-2-en-1-yl)-9a,13,20,21a,25a,26a,30a-heptamethyl-18-oxo-2,3,4a,5,5a,6a,9,9a,10a,11,11a,12a,13,14,14a,15a,16,16a,18,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-1H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyra)

(7Z)-3-(2-formylprop-2-en-1-yl)-9a,13,20,21a,25a,26a,30a-heptamethyl-18-oxo-2,3,4a,5,5a,6a,9,9a,10a,11,11a,12a,13,14,14a,15a,16,16a,18,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-1H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyra structure
97958-42-4 structure
Product Name:(7Z)-3-(2-formylprop-2-en-1-yl)-9a,13,20,21a,25a,26a,30a-heptamethyl-18-oxo-2,3,4a,5,5a,6a,9,9a,10a,11,11a,12a,13,14,14a,15a,16,16a,18,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-1H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyra
CAS No:97958-42-4
MF:C52H72O15
MW:937.119097709656
CID:1989611
Update Time:2024-03-01

(7Z)-3-(2-formylprop-2-en-1-yl)-9a,13,20,21a,25a,26a,30a-heptamethyl-18-oxo-2,3,4a,5,5a,6a,9,9a,10a,11,11a,12a,13,14,14a,15a,16,16a,18,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-1H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyra Chemical and Physical Properties

Names and Identifiers

    • (7Z)-3-(2-formylprop-2-en-1-yl)-9a,13,20,21a,25a,26a,30a-heptamethyl-18-oxo-2,3,4a,5,5a,6a,9,9a,10a,11,11a,12a,13,14,14a,15a,16,16a,18,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-1H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyra
    • LogP
    • (7Z)-3-(2-formylprop-2-en-1-yl)-9a,13,20,21a,25a,26a,30a-heptamethyl-18-oxo-2,3,4a,5,5a,6a,9,9a,10a,11,11a,12a,13,14,14a,15a,16,16a,18,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriac
    • Brevetoxin B, 37-acetate
    • Inchi： 1S/C52H72O15/c1-26(25-53)15-30-18-42(56-29(4)54)52(9)43(57-30)20-35-36(64-52)19-34-31(58-35)11-10-13-48(5)44(61-34)24-51(8)41(65-48)22-40-49(6,67-51)14-12-32-46(63-40)27(2)16-33-38(59-32)23-50(7)39(60-33)21-37-47(66-50)28(3)17-45(55)62-37/h10-11,17,25,27,30-44,46-47H,1,12-16,18-24H2,2-9H3
    • InChI Key： TUNQZXMSQOZOOQ-UHFFFAOYSA-N
    • SMILES： CC1C2C(CCC3(C(O2)CC2C(CC4C(O2)(C)CC=CC2C(CC5C(O2)CC2C(C(OC(=O)C)CC(O2)CC(C=O)=C)(C)O5)O4)(C)O3)C)OC2C(OC3C(C2)(C)OC2C(OC(C=C2C)=O)C3)C1

Computed Properties

  • Exact Mass: 936.487122
  • Monoisotopic Mass: 936.487122
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 15
  • Heavy Atom Count: 67
  • Rotatable Bond Count: 5
  • Complexity: 2060
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 23
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 162

Experimental Properties

  • Density: 1.3
  • Refractive Index: 1.582

(7Z)-3-(2-formylprop-2-en-1-yl)-9a,13,20,21a,25a,26a,30a-heptamethyl-18-oxo-2,3,4a,5,5a,6a,9,9a,10a,11,11a,12a,13,14,14a,15a,16,16a,18,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-1H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyra Related Literature

Related Categories

97958-42-4 ((7Z)-3-(2-formylprop-2-en-1-yl)-9a,13,20,21a,25a,26a,30a-heptamethyl-18-oxo-2,3,4a,5,5a,6a,9,9a,10a,11,11a,12a,13,14,14a,15a,16,16a,18,20a,21a,22,22a,23a,24,25,25a,26a,27,27a,28a,29,29a,30a-tetratriacontahydro-1H-pyrano[2'',3'':5',6']pyrano[2',3':5,6]pyra) Related Products

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