(20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene

C78H72O24 — CID 100977299

About (20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene

(20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene (PubChem CID 100977299) has the molecular formula C78H72O24 and a molecular weight of 1393.41 g/mol. Its IUPAC name is (20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene.

Molecular Properties

• Compound Name: (20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene
• PubChem CID: 100977299
• Molecular Formula: C78H72O24
• Molecular Weight: 1393.41 g/mol
• Exact Mass: 1392.44
• IUPAC Name: (20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene
• SMILES: COc1c2c3cc4c1OCOc1c(cc5c6c1OCOc1c7c8cc9c1OCOc1c(cc%10c(c1OC)OCOc1c(cc%11c(c1OC)OCOc1c(cc(c(c1OCOc1c(c(cc%12c1OCOc1c(cc(c(c1OC)OCO2)C3C)[C@@H]%12C)C5C)OCO6)OCO7)C8C)[C@H]%11C)C%10C)[C@H]9C)[C@@H]4C
• InChI: InChI=1S/C78H72O24/c1-31-39-13-43-33(3)47-17-51-37(7)52-18-48-34(4)44-14-40(31)56-72(80-10)60(44)88-24-92-64(48)76-68(52)96-27-95-67(51)75(63(47)91-23-87-59(43)71(79-9)55(39)83-21-84-56)99-29-101-77-65-49-19-53-38(8)54-20-50-36(6)46-16-42-32(2)41-15-45(35(49)5)61(89-25-93-65)73(81-11)57(41)85-22-86-58(42)74(82-12)62(46)90-26-94-66(50)78(102-30-100-76)70(54)98-28-97-69(53)77/h13-20,31-38H,21-30H2,1-12H3/t31?,32?,33-,34+,35-,36+,37?,38?
• InChIKey: PPEOWACJTBHKDE-GBNREHOESA-N
• XLogP: 14.54
• TPSA: 221.52 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 4
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.41
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene?

The IUPAC name of (20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene (CID 100977299) is (20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene.

What is the SMILES notation for (20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene?

The canonical SMILES for (20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene is COc1c2c3cc4c1OCOc1c(cc5c6c1OCOc1c7c8cc9c1OCOc1c(cc%10c(c1OC)OCOc1c(cc%11c(c1OC)OCOc1c(cc(c(c1OCOc1c(c(cc%12c1OCOc1c(cc(c(c1OC)OCO2)C3C)[C@@H]%12C)C5C)OCO6)OCO7)C8C)[C@H]%11C)C%10C)[C@H]9C)[C@@H]4C.

What is the InChIKey of (20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene?

The InChIKey is PPEOWACJTBHKDE-GBNREHOESA-N. The full InChI is InChI=1S/C78H72O24/c1-31-39-13-43-33(3)47-17-51-37(7)52-18-48-34(4)44-14-40(31)56-72(80-10)60(44)88-24-92-64(48)76-68(52)96-27-95-67(51)75(63(47)91-23-87-59(43)71(79-9)55(39)83-21-84-56)99-29-101-77-65-49-19-53-38(8)54-20-50-36(6)46-16-42-32(2)41-15-45(35(49)5)61(89-25-93-65)73(81-11)57(41)85-22-86-58(42)74(82-12)62(46)90-26-94-66(50)78(102-30-100-76)70(54)98-28-97-69(53)77/h13-20,31-38H,21-30H2,1-12H3/t31?,32?,33-,34+,35-,36+,37?,38?.

What are the key properties of (20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene?

(20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene has a molecular weight of 1393.41 g/mol, XLogP of 14.54, 4 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene is sourced from PubChem (CID 100977299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).