(18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone

C92H108N24O6 — CID 135014271

About (18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone

(18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone (PubChem CID 135014271) has the molecular formula C92H108N24O6 and a molecular weight of 1646.04 g/mol. Its IUPAC name is (18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone.

Molecular Properties

• Compound Name: (18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone
• PubChem CID: 135014271
• Molecular Formula: C92H108N24O6
• Molecular Weight: 1646.04 g/mol
• Exact Mass: 1644.89
• IUPAC Name: (18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone
• SMILES: Cc1ccc(Cn2c3nc(c2C)C(=O)N[C@H](C(C)C)c2nc4c(C)n2Cc2ccc(nc2)-c2ccc(cn2)Cn2c5nc(c2C)C(=O)N[C@@H](C(C)C)c2nc(c(C)n2Cc2ccc(C)nc2)C(=O)N[C@H](C(C)C)c2nc(c(C)n2Cc2ccc(nc2)-c2ccc(cn2)Cn2c(nc(c2C)C(=O)N[C@H]3C(C)C)[C@@H](C(C)C)NC4=O)C(=O)N[C@@H]5C(C)C)cn1
• InChI: InChI=1S/C92H108N24O6/c1-45(2)69-81-99-75(53(15)111(81)39-59-23-21-51(13)93-33-59)87(117)107-71(47(5)6)83-103-79-57(19)115(83)43-63-27-31-68(97-37-63)66-30-26-62(36-96-66)42-114-56(18)78-90(120)106-70(46(3)4)82-100-76(54(16)112(82)40-60-24-22-52(14)94-34-60)88(118)108-72(48(7)8)84-104-80(92(122)110-74(50(11)12)86(114)102-78)58(20)116(84)44-64-28-32-67(98-38-64)65-29-25-61(35-95-65)41-113-55(17)77(89(119)105-69)101-85(113)73(49(9)10)109-91(79)121/h21-38,45-50,69-74H,39-44H2,1-20H3,(H,105,119)(H,106,120)(H,107,117)(H,108,118)(H,109,121)(H,110,122)/t69-,70-,71+,72+,73+,74+/m0/s1
• InChIKey: OPMCLEJSAPQCGY-XVDKJQSNSA-N
• XLogP: 13.03
• TPSA: 358.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1646.04
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone?

The IUPAC name of (18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone (CID 135014271) is (18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone.

What is the SMILES notation for (18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone?

The canonical SMILES for (18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone is Cc1ccc(Cn2c3nc(c2C)C(=O)N[C@H](C(C)C)c2nc4c(C)n2Cc2ccc(nc2)-c2ccc(cn2)Cn2c5nc(c2C)C(=O)N[C@@H](C(C)C)c2nc(c(C)n2Cc2ccc(C)nc2)C(=O)N[C@H](C(C)C)c2nc(c(C)n2Cc2ccc(nc2)-c2ccc(cn2)Cn2c(nc(c2C)C(=O)N[C@H]3C(C)C)[C@@H](C(C)C)NC4=O)C(=O)N[C@@H]5C(C)C)cn1.

What is the InChIKey of (18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone?

The InChIKey is OPMCLEJSAPQCGY-XVDKJQSNSA-N. The full InChI is InChI=1S/C92H108N24O6/c1-45(2)69-81-99-75(53(15)111(81)39-59-23-21-51(13)93-33-59)87(117)107-71(47(5)6)83-103-79-57(19)115(83)43-63-27-31-68(97-37-63)66-30-26-62(36-96-66)42-114-56(18)78-90(120)106-70(46(3)4)82-100-76(54(16)112(82)40-60-24-22-52(14)94-34-60)88(118)108-72(48(7)8)84-104-80(92(122)110-74(50(11)12)86(114)102-78)58(20)116(84)44-64-28-32-67(98-38-64)65-29-25-61(35-95-65)41-113-55(17)77(89(119)105-69)101-85(113)73(49(9)10)109-91(79)121/h21-38,45-50,69-74H,39-44H2,1-20H3,(H,105,119)(H,106,120)(H,107,117)(H,108,118)(H,109,121)(H,110,122)/t69-,70-,71+,72+,73+,74+/m0/s1.

What are the key properties of (18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone?

(18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone has a molecular weight of 1646.04 g/mol, XLogP of 13.03, 10 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (18S,25S,47S,54S,59S,69S)-14,22,43,51,62,68-hexamethyl-23,52-bis[(6-methyl-3-pyridinyl)methyl]-18,25,47,54,59,69-hexa(propan-2-yl)-2,6,9,13,16,19,23,26,29,31,35,38,42,45,48,52,55,58,60,63,70,72-docosazatridecacyclo[42.14.3.315,30.24,7.28,11.233,36.237,40.12,57.121,24.128,31.150,53.013,17.042,46]hexaheptaconta-1(58),4,6,8,10,14,16,21,24(72),28(68),29,33,35,37,39,43,45,50,53(63),57(62),64,66,73,75-tetracosaene-20,27,49,56,61,71-hexone is sourced from PubChem (CID 135014271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).