(8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene

C72H70N4O16 — CID 135417361

IUPAC(8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene
SMILESCC1(C)O[C@H]2COc3cccc4c3-c3c5nc(c6c7ccc([nH]7)c7c8nc(c(c9ccc3[nH]9)-c3c(cccc3OC[C@H]3OC(C)(C)O[C@@H]3COc3cccc(c3-7)OC[C@@H]3OC(C)(C)O[C@@H]3COc3cccc(c3-6)OC[C@H]3OC(C)(C)O[C@@H]3CO4)OC[C@H]2O1)C=C8)C=C5
InChIInChI=1S/C72H70N4O16/c1-69(2)85-53-29-77-45-13-9-15-47-65(45)61-37-21-22-38(73-37)62-40-24-26-42(75-40)64-44-28-27-43(76-44)63(41-25-23-39(61)74-41)67-49(81-33-57-55(31-79-47)87-70(3,4)89-57)17-11-19-51(67)83-35-59-60(92-72(7,8)91-59)36-84-52-20-12-18-50(68(52)64)82-34-58-56(88-71(5,6)90-58)32-80-48-16-10-14-46(66(48)62)78-30-54(53)86-69/h9-28,53-60,73,76H,29-36H2,1-8H3/b61-37-,61-39-,62-38+,62-40-,63-41+,63-43-,64-42+,64-44+/t53-,54+,55-,56-,57-,58-,59+,60-/m1/s1
InChIKeyKOYLHOSMDVHQRA-IQRIJDBBSA-N
MW1247.36 g/mol
LogP12.49
Rot. Bonds

About (8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene

(8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene (PubChem CID 135417361) has the molecular formula C72H70N4O16 and a molecular weight of 1247.36 g/mol. Its IUPAC name is (8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene.

Molecular Properties

Compound Name(8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene
PubChem CID135417361
Molecular FormulaC72H70N4O16
Molecular Weight1247.36 g/mol
Exact Mass1246.48
IUPAC Name(8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene
SMILESCC1(C)O[C@H]2COc3cccc4c3-c3c5nc(c6c7ccc([nH]7)c7c8nc(c(c9ccc3[nH]9)-c3c(cccc3OC[C@H]3OC(C)(C)O[C@@H]3COc3cccc(c3-7)OC[C@@H]3OC(C)(C)O[C@@H]3COc3cccc(c3-6)OC[C@H]3OC(C)(C)O[C@@H]3CO4)OC[C@H]2O1)C=C8)C=C5
InChIInChI=1S/C72H70N4O16/c1-69(2)85-53-29-77-45-13-9-15-47-65(45)61-37-21-22-38(73-37)62-40-24-26-42(75-40)64-44-28-27-43(76-44)63(41-25-23-39(61)74-41)67-49(81-33-57-55(31-79-47)87-70(3,4)89-57)17-11-19-51(67)83-35-59-60(92-72(7,8)91-59)36-84-52-20-12-18-50(68(52)64)82-34-58-56(88-71(5,6)90-58)32-80-48-16-10-14-46(66(48)62)78-30-54(53)86-69/h9-28,53-60,73,76H,29-36H2,1-8H3/b61-37-,61-39-,62-38+,62-40-,63-41+,63-43-,64-42+,64-44+/t53-,54+,55-,56-,57-,58-,59+,60-/m1/s1
InChIKeyKOYLHOSMDVHQRA-IQRIJDBBSA-N
XLogP12.49
TPSA205.04 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.36
LogP ≤ 512.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze (8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene?
The IUPAC name of (8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene (CID 135417361) is (8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene.
What is the SMILES notation for (8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene?
The canonical SMILES for (8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene is CC1(C)O[C@H]2COc3cccc4c3-c3c5nc(c6c7ccc([nH]7)c7c8nc(c(c9ccc3[nH]9)-c3c(cccc3OC[C@H]3OC(C)(C)O[C@@H]3COc3cccc(c3-7)OC[C@@H]3OC(C)(C)O[C@@H]3COc3cccc(c3-6)OC[C@H]3OC(C)(C)O[C@@H]3CO4)OC[C@H]2O1)C=C8)C=C5.
What is the InChIKey of (8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene?
The InChIKey is KOYLHOSMDVHQRA-IQRIJDBBSA-N. The full InChI is InChI=1S/C72H70N4O16/c1-69(2)85-53-29-77-45-13-9-15-47-65(45)61-37-21-22-38(73-37)62-40-24-26-42(75-40)64-44-28-27-43(76-44)63(41-25-23-39(61)74-41)67-49(81-33-57-55(31-79-47)87-70(3,4)89-57)17-11-19-51(67)83-35-59-60(92-72(7,8)91-59)36-84-52-20-12-18-50(68(52)64)82-34-58-56(88-71(5,6)90-58)32-80-48-16-10-14-46(66(48)62)78-30-54(53)86-69/h9-28,53-60,73,76H,29-36H2,1-8H3/b61-37-,61-39-,62-38+,62-40-,63-41+,63-43-,64-42+,64-44+/t53-,54+,55-,56-,57-,58-,59+,60-/m1/s1.
What are the key properties of (8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene?
(8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene has a molecular weight of 1247.36 g/mol, XLogP of 12.49, 0 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,12R,22R,26R,36R,40R,68R,72R)-10,10,24,24,38,38,70,70-octamethyl-6,9,11,14,20,23,25,28,34,37,39,42,66,69,71,74-hexadecaoxa-79,81,83,84-tetrazaheptadecacyclo[45.18.9.449,64.115,59.129,54.150,53.155,58.160,63.05,65.08,12.022,26.036,40.043,48.068,72.175,78.019,80.033,82]tetraoctaconta-1(65),2,4,15(80),16,18,29,31,33(82),43,45,47,49(78),50(83),51,53,55,57,59,61,63(79),64(75),76-tricosaene is sourced from PubChem (CID 135417361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).