(1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol

C56H85N5O28S2 — CID 167132942

About (1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol

(1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol (PubChem CID 167132942) has the molecular formula C56H85N5O28S2 and a molecular weight of 1340.44 g/mol. Its IUPAC name is (1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol.

Molecular Properties

• Compound Name: (1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol
• PubChem CID: 167132942
• Molecular Formula: C56H85N5O28S2
• Molecular Weight: 1340.44 g/mol
• Exact Mass: 1339.48
• IUPAC Name: (1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol
• SMILES: NCC1OC2OC3C(CN)OC(OC4C5CSCc6ccc(cc6)-c6ccc(cc6)CSCC6OC(OC7C(CN)OC(OC1C(O)C2O)C(O)C7O)C(O)C(O)C6OC1OC(CN)C(OC2OC(CN)C(OC(O5)C(O)C4O)C(O)C2O)C(O)C1O)C(O)C3O
• InChI: InChI=1S/C56H85N5O28S2/c57-9-22-43-29(62)36(69)50(76-22)84-44-23(10-58)79-53(39(72)32(44)65)88-48-27-16-90-14-18-1-5-20(6-2-18)21-7-3-19(4-8-21)15-91-17-28-49(34(67)41(74)55(81-28)86-46-25(12-60)77-51(83-43)37(70)30(46)63)89-54-40(73)33(66)45(24(11-59)80-54)85-52-38(71)31(64)47(26(13-61)78-52)87-56(82-27)42(75)35(48)68/h1-8,22-56,62-75H,9-17,57-61H2
• InChIKey: ULDFEKHDLHVRMO-UHFFFAOYSA-N
• XLogP: -9.54
• TPSA: 542.54 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 35
• Rotatable Bonds: 5
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.44
LogP ≤ 5	-9.54
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol?

The IUPAC name of (1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol (CID 167132942) is (1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol.

What is the SMILES notation for (1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol?

The canonical SMILES for (1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol is NCC1OC2OC3C(CN)OC(OC4C5CSCc6ccc(cc6)-c6ccc(cc6)CSCC6OC(OC7C(CN)OC(OC1C(O)C2O)C(O)C7O)C(O)C(O)C6OC1OC(CN)C(OC2OC(CN)C(OC(O5)C(O)C4O)C(O)C2O)C(O)C1O)C(O)C3O.

What is the InChIKey of (1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol?

The InChIKey is ULDFEKHDLHVRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H85N5O28S2/c57-9-22-43-29(62)36(69)50(76-22)84-44-23(10-58)79-53(39(72)32(44)65)88-48-27-16-90-14-18-1-5-20(6-2-18)21-7-3-19(4-8-21)15-91-17-28-49(34(67)41(74)55(81-28)86-46-25(12-60)77-51(83-43)37(70)30(46)63)89-54-40(73)33(66)45(24(11-59)80-54)85-52-38(71)31(64)47(26(13-61)78-52)87-56(82-27)42(75)35(48)68/h1-8,22-56,62-75H,9-17,57-61H2.

What are the key properties of (1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol?

(1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol has a molecular weight of 1340.44 g/mol, XLogP of -9.54, 5 rotatable bonds, 19 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol is sourced from PubChem (CID 167132942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).