(4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene

C76H78N6 — CID 71560859

IUPAC(4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene
SMILESCC12[C@@]3(C)c4ccc5cc4[C@]1(C)c1ccc4cc1[C@@]2(C)c1ccc(cc13)/C=N\[C@H]1CCCC[C@@H]1/N=C\c1ccc2c(c1)[C@@]1(C)c3ccc(cc3[C@@]3(C)c6ccc(cc6[C@@]2(C)C31C)C=N[C@@H]1CCCC[C@H]1/N=C\4)/C=N\[C@H]1CCCC[C@@H]1/N=C\5
InChIInChI=1S/C76H78N6/c1-69-51-27-21-46-34-58(51)71(3)53-29-23-47-35-59(53)70(2,75(69,71)7)52-28-22-45(33-57(52)69)39-77-63-15-9-10-16-64(63)80-42-48-24-30-54-60(36-48)72(4)55-31-25-49(43-81-66-18-12-11-17-65(66)78-40-46)37-61(55)74(6)56-32-26-50(38-62(56)73(54,5)76(72,74)8)44-82-68-20-14-13-19-67(68)79-41-47/h21-44,63-68H,9-20H2,1-8H3/b77-39-,78-40-,79-41-,80-42-,81-43-,82-44?/t63-,64-,65-,66-,67+,68+,69-,70+,71-,72+,73-,74+,75?,76?/m0/s1
InChIKeyYYMLTJNMFCHVPA-ROGOLZMUSA-N
MW1075.50 g/mol
LogP15.39
Rot. Bonds

About (4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene

(4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene (PubChem CID 71560859) has the molecular formula C76H78N6 and a molecular weight of 1075.50 g/mol. Its IUPAC name is (4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene.

Molecular Properties

Compound Name(4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene
PubChem CID71560859
Molecular FormulaC76H78N6
Molecular Weight1075.50 g/mol
Exact Mass1074.63
IUPAC Name(4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene
SMILESCC12[C@@]3(C)c4ccc5cc4[C@]1(C)c1ccc4cc1[C@@]2(C)c1ccc(cc13)/C=N\[C@H]1CCCC[C@@H]1/N=C\c1ccc2c(c1)[C@@]1(C)c3ccc(cc3[C@@]3(C)c6ccc(cc6[C@@]2(C)C31C)C=N[C@@H]1CCCC[C@H]1/N=C\4)/C=N\[C@H]1CCCC[C@@H]1/N=C\5
InChIInChI=1S/C76H78N6/c1-69-51-27-21-46-34-58(51)71(3)53-29-23-47-35-59(53)70(2,75(69,71)7)52-28-22-45(33-57(52)69)39-77-63-15-9-10-16-64(63)80-42-48-24-30-54-60(36-48)72(4)55-31-25-49(43-81-66-18-12-11-17-65(66)78-40-46)37-61(55)74(6)56-32-26-50(38-62(56)73(54,5)76(72,74)8)44-82-68-20-14-13-19-67(68)79-41-47/h21-44,63-68H,9-20H2,1-8H3/b77-39-,78-40-,79-41-,80-42-,81-43-,82-44?/t63-,64-,65-,66-,67+,68+,69-,70+,71-,72+,73-,74+,75?,76?/m0/s1
InChIKeyYYMLTJNMFCHVPA-ROGOLZMUSA-N
XLogP15.39
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.50
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene?
The IUPAC name of (4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene (CID 71560859) is (4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene.
What is the SMILES notation for (4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene?
The canonical SMILES for (4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene is CC12[C@@]3(C)c4ccc5cc4[C@]1(C)c1ccc4cc1[C@@]2(C)c1ccc(cc13)/C=N\[C@H]1CCCC[C@@H]1/N=C\c1ccc2c(c1)[C@@]1(C)c3ccc(cc3[C@@]3(C)c6ccc(cc6[C@@]2(C)C31C)C=N[C@@H]1CCCC[C@H]1/N=C\4)/C=N\[C@H]1CCCC[C@@H]1/N=C\5.
What is the InChIKey of (4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene?
The InChIKey is YYMLTJNMFCHVPA-ROGOLZMUSA-N. The full InChI is InChI=1S/C76H78N6/c1-69-51-27-21-46-34-58(51)71(3)53-29-23-47-35-59(53)70(2,75(69,71)7)52-28-22-45(33-57(52)69)39-77-63-15-9-10-16-64(63)80-42-48-24-30-54-60(36-48)72(4)55-31-25-49(43-81-66-18-12-11-17-65(66)78-40-46)37-61(55)74(6)56-32-26-50(38-62(56)73(54,5)76(72,74)8)44-82-68-20-14-13-19-67(68)79-41-47/h21-44,63-68H,9-20H2,1-8H3/b77-39-,78-40-,79-41-,80-42-,81-43-,82-44?/t63-,64-,65-,66-,67+,68+,69-,70+,71-,72+,73-,74+,75?,76?/m0/s1.
What are the key properties of (4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene?
(4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene has a molecular weight of 1075.50 g/mol, XLogP of 15.39, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,14S,19S,27S,29S,36S,44S,49S,57S,63S,68S)-4,5,6,27,28,29,36,57-octamethyl-13,20,43,50,62,69-hexazaheptadecacyclo[30.28.10.17,11.122,26.137,41.152,56.03,58.04,8.05,57.06,55.014,19.025,29.027,38.028,36.030,35.044,49.063,68]tetraheptaconta-1,3(58),7,9,11(74),12,20,22(73),23,25,30(35),31,33,37,39,41(72),42,50,52(71),53,55,59,61,69-tetracosaene is sourced from PubChem (CID 71560859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).