tetra-endo-ethyl octa acid | SBID = 2029 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C104H80O32
M / g/mol: 1841.7288
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: tetra-endo-ethyl octa acid
  • Preferred Abbreviation: TEEtOA
  • IUPAC Name:
  • CAS:
  • CID: -872
  • InChiKey: TYSZTEQAKBPTGD-UHFFFAOYSA-N
  • InChi: InChI=1S/C104H80O32/c1-5-61-77-25-45(97(113)114)26-78(61)122-54-18-50-20-56(34-54)124-80-28-47(99(117)118)30-82(63(80)7-3)126-58-22-52-24-60(36-58)128-84-32-48(100(119)120)31-83(64(84)8-4)127-59-23-51-21-57(35-59)125-81-29-46(98(115)116)27-79(62(81)6-2)123-55-19-49(17-53(33-55)121-77)101-129-85-41-86-70-37-69(85)65(9-13-93(105)106)71-38-73-67(11-15-95(109)110)75-40-76-68(12-16-96(111)112)74-39-72(66(70)10-14-94(107)108)88(132-102(50)130-86)43-90(74)134-104(52)136-92(76)44-91(75)135-103(51)133-89(73)42-87(71)131-101/h17-44,65-68,101-104H,5-16H2,1-4H3,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)
  • CanoSmiles: CCc1c2Oc3cc4cc(c3)[C@@H]3Oc5cc6O[C@@H]7c8cc(Oc1cc(c2)C(=O)O)cc(c8)Oc1cc(cc(c1CC)Oc1cc2cc(c1)[C@H]1Oc8cc(O7)c7C(c6cc5C(c5c(O3)cc3O[C@@H](c6cc(Oc9c(c(O4)cc(c9)C(=O)O)CC)cc(c6)Oc4cc(cc(O2)c4CC)C(=O)O)Oc2c([C@@H](c3c5)CCC(=O)O)cc([C@H](c8c7)CCC(=O)O)c(O1)c2)CCC(=O)O)CCC(=O)O)C(=O)O
  • IsoSmiles: O=C(O)C1=CC(OC2=CC(OC3=C(CC)C4=CC(C(O)=O)=C3)=CC([C@]5([H])OC6=C([C@](CCC(O)=O)([H])C7=CC8=C(O[C@@](OC(C(C([H])8CCC(O)=O)=C9)=C%10)([H])C%11=CC(O4)=CC(OC%12=C(CC)C%13=CC(C(O)=O)=C%12)=C%11)C=C7O5)C=C(C(O[C@@](C%14=CC%15=CC(O%16)=C%14)([H])OC%17=C%18)=C6)[C@@](CCC(O)=O)([H])C%17=CC%19=C%18O[C@@](C%20=CC(O%13)=CC(OC%21=C(CC)C%16=CC(C(O)=O)=C%21)=C%20)([H])OC%10=C9C%19([H])CCC(O)=O)=C2)=C(CC)C(O%15)=C1