(3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen

C61H91N5O13 — CID 145166243

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen
SMILESCC.CC(C)CC[C@H]1C(=O)O[C@H](Cc2ccc(OCc3cccnc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.[H][H]
InChIInChI=1S/C59H83N5O13.C2H6.H2/c1-36(2)22-27-46-56(69)76-51(33-43-23-25-45(26-24-43)73-35-44-21-18-28-60-34-44)55(68)64(14)48(30-38(5)6)58(71)75-41(10)53(66)62(12)49(31-39(7)8)59(72)77-50(32-42-19-16-15-17-20-42)54(67)63(13)47(29-37(3)4)57(70)74-40(9)52(65)61(46)11;1-2;/h15-21,23-26,28,34,36-41,46-51H,22,27,29-33,35H2,1-14H3;1-2H3;1H/t40-,41-,46+,47+,48+,49+,50-,51-;;/m1../s1
InChIKeyAFTXAOMAJXRLDD-ARGWXCEBSA-N
MW1102.42 g/mol
LogP8.30
Rot. Bonds16

About (3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen

(3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen (PubChem CID 145166243) has the molecular formula C61H91N5O13 and a molecular weight of 1102.42 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen
PubChem CID145166243
Molecular FormulaC61H91N5O13
Molecular Weight1102.42 g/mol
Exact Mass1101.66
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen
SMILESCC.CC(C)CC[C@H]1C(=O)O[C@H](Cc2ccc(OCc3cccnc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.[H][H]
InChIInChI=1S/C59H83N5O13.C2H6.H2/c1-36(2)22-27-46-56(69)76-51(33-43-23-25-45(26-24-43)73-35-44-21-18-28-60-34-44)55(68)64(14)48(30-38(5)6)58(71)75-41(10)53(66)62(12)49(31-39(7)8)59(72)77-50(32-42-19-16-15-17-20-42)54(67)63(13)47(29-37(3)4)57(70)74-40(9)52(65)61(46)11;1-2;/h15-21,23-26,28,34,36-41,46-51H,22,27,29-33,35H2,1-14H3;1-2H3;1H/t40-,41-,46+,47+,48+,49+,50-,51-;;/m1../s1
InChIKeyAFTXAOMAJXRLDD-ARGWXCEBSA-N
XLogP8.30
TPSA208.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.42
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen?
The IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen (CID 145166243) is (3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen.
What is the SMILES notation for (3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen?
The canonical SMILES for (3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen is CC.CC(C)CC[C@H]1C(=O)O[C@H](Cc2ccc(OCc3cccnc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.[H][H].
What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen?
The InChIKey is AFTXAOMAJXRLDD-ARGWXCEBSA-N. The full InChI is InChI=1S/C59H83N5O13.C2H6.H2/c1-36(2)22-27-46-56(69)76-51(33-43-23-25-45(26-24-43)73-35-44-21-18-28-60-34-44)55(68)64(14)48(30-38(5)6)58(71)75-41(10)53(66)62(12)49(31-39(7)8)59(72)77-50(32-42-19-16-15-17-20-42)54(67)63(13)47(29-37(3)4)57(70)74-40(9)52(65)61(46)11;1-2;/h15-21,23-26,28,34,36-41,46-51H,22,27,29-33,35H2,1-14H3;1-2H3;1H/t40-,41-,46+,47+,48+,49+,50-,51-;;/m1../s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen?
(3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen has a molecular weight of 1102.42 g/mol, XLogP of 8.30, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R,21S,24R)-12-benzyl-4,6,10,16,18,22-hexamethyl-3-(3-methylbutyl)-9,15,21-tris(2-methylpropyl)-24-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;ethane;molecular hydrogen is sourced from PubChem (CID 145166243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).