(1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate

C144H172N16O22 — CID 139251242

IUPAC(1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate
SMILESCN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H]2CCC[C@H]1C2.CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C88H92N8O12.C56H80N8O10/c1-93-65-35-31-63(45-65)83(101)91-73(49-107-75(97)47-59-27-25-57-23-21-53-17-11-19-55-33-39-69(59)79(57)77(53)55)87(105)96(4)68-38-30-62(44-68)82(100)90-72(42-52-15-9-6-10-16-52)86(104)94(2)66-36-32-64(46-66)84(102)92-74(50-108-76(98)48-60-28-26-58-24-22-54-18-12-20-56-34-40-70(60)80(58)78(54)56)88(106)95(3)67-37-29-61(43-67)81(99)89-71(85(93)103)41-51-13-7-5-8-14-51;1-61-41-23-13-21-39(31-41)51(69)59-47(33-65)55(73)64(4)44-26-12-20-38(30-44)50(68)58-46(28-36-17-9-6-10-18-36)54(72)62(2)42-24-14-22-40(32-42)52(70)60-48(34-66)56(74)63(3)43-25-11-19-37(29-43)49(67)57-45(53(61)71)27-35-15-7-5-8-16-35/h5-28,33-34,39-40,61-68,71-74H,29-32,35-38,41-50H2,1-4H3,(H,89,99)(H,90,100)(H,91,101)(H,92,102);5-10,15-18,37-48,65-66H,11-14,19-34H2,1-4H3,(H,57,67)(H,58,68)(H,59,69)(H,60,70)/t61-,62+,63-,64-,65-,66-,67-,68-,71-,72+,73+,74+;37-,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-,48-/m01/s1
InChIKeyIJHBIYWAUXYNPZ-BVZZMYHMSA-N
MW2479.05 g/mol
LogP12.78
Rot. Bonds18

About (1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate

(1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate (PubChem CID 139251242) has the molecular formula C144H172N16O22 and a molecular weight of 2479.05 g/mol. Its IUPAC name is (1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate.

Molecular Properties

Compound Name(1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate
PubChem CID139251242
Molecular FormulaC144H172N16O22
Molecular Weight2479.05 g/mol
Exact Mass2477.28
IUPAC Name(1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate
SMILESCN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H]2CCC[C@H]1C2.CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@H]2CC[C@H]1C2
InChIInChI=1S/C88H92N8O12.C56H80N8O10/c1-93-65-35-31-63(45-65)83(101)91-73(49-107-75(97)47-59-27-25-57-23-21-53-17-11-19-55-33-39-69(59)79(57)77(53)55)87(105)96(4)68-38-30-62(44-68)82(100)90-72(42-52-15-9-6-10-16-52)86(104)94(2)66-36-32-64(46-66)84(102)92-74(50-108-76(98)48-60-28-26-58-24-22-54-18-12-20-56-34-40-70(60)80(58)78(54)56)88(106)95(3)67-37-29-61(43-67)81(99)89-71(85(93)103)41-51-13-7-5-8-14-51;1-61-41-23-13-21-39(31-41)51(69)59-47(33-65)55(73)64(4)44-26-12-20-38(30-44)50(68)58-46(28-36-17-9-6-10-18-36)54(72)62(2)42-24-14-22-40(32-42)52(70)60-48(34-66)56(74)63(3)43-25-11-19-37(29-43)49(67)57-45(53(61)71)27-35-15-7-5-8-16-35/h5-28,33-34,39-40,61-68,71-74H,29-32,35-38,41-50H2,1-4H3,(H,89,99)(H,90,100)(H,91,101)(H,92,102);5-10,15-18,37-48,65-66H,11-14,19-34H2,1-4H3,(H,57,67)(H,58,68)(H,59,69)(H,60,70)/t61-,62+,63-,64-,65-,66-,67-,68-,71-,72+,73+,74+;37-,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-,48-/m01/s1
InChIKeyIJHBIYWAUXYNPZ-BVZZMYHMSA-N
XLogP12.78
TPSA488.34 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002479.05
LogP ≤ 512.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate with MolForge

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Related Compounds

[(1S,4R,7S,11S,14R,17R,21S,24R,27R,31R,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate
CID 139251237
2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate
CID 139251252
(1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251288
(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(2-hydroxyethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251230
3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251286
(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-2,12,22,32-tetramethyl-4,14,24,34-tetrakis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251260
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003
3-benzyl-1-cyclopentyl-6-methylpiperazine-2,5-dione
CID 64958470
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
(2S,5S)-5-benzyl-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one
CID 46192062
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 12050539

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate?
The IUPAC name of (1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate (CID 139251242) is (1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate.
What is the SMILES notation for (1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate?
The canonical SMILES for (1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate is CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](CO)NC(=O)[C@@H]2CCC[C@H]1C2.CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate?
The InChIKey is IJHBIYWAUXYNPZ-BVZZMYHMSA-N. The full InChI is InChI=1S/C88H92N8O12.C56H80N8O10/c1-93-65-35-31-63(45-65)83(101)91-73(49-107-75(97)47-59-27-25-57-23-21-53-17-11-19-55-33-39-69(59)79(57)77(53)55)87(105)96(4)68-38-30-62(44-68)82(100)90-72(42-52-15-9-6-10-16-52)86(104)94(2)66-36-32-64(46-66)84(102)92-74(50-108-76(98)48-60-28-26-58-24-22-54-18-12-20-56-34-40-70(60)80(58)78(54)56)88(106)95(3)67-37-29-61(43-67)81(99)89-71(85(93)103)41-51-13-7-5-8-14-51;1-61-41-23-13-21-39(31-41)51(69)59-47(33-65)55(73)64(4)44-26-12-20-38(30-44)50(68)58-46(28-36-17-9-6-10-18-36)54(72)62(2)42-24-14-22-40(32-42)52(70)60-48(34-66)56(74)63(3)43-25-11-19-37(29-43)49(67)57-45(53(61)71)27-35-15-7-5-8-16-35/h5-28,33-34,39-40,61-68,71-74H,29-32,35-38,41-50H2,1-4H3,(H,89,99)(H,90,100)(H,91,101)(H,92,102);5-10,15-18,37-48,65-66H,11-14,19-34H2,1-4H3,(H,57,67)(H,58,68)(H,59,69)(H,60,70)/t61-,62+,63-,64-,65-,66-,67-,68-,71-,72+,73+,74+;37-,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-,48-/m01/s1.
What are the key properties of (1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate?
(1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate has a molecular weight of 2479.05 g/mol, XLogP of 12.78, 18 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate is sourced from PubChem (CID 139251242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).