[(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

C92H100N8O12 — CID 139251237

IUPAC[(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
SMILESCN1C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)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](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2
InChIInChI=1S/C92H100N8O12/c1-97-69-29-15-27-67(49-69)87(105)95-77(53-111-79(101)51-63-39-37-61-35-33-57-21-11-23-59-41-43-73(63)83(61)81(57)59)91(109)100(4)72-32-14-26-66(48-72)86(104)94-76(46-56-19-9-6-10-20-56)90(108)98(2)70-30-16-28-68(50-70)88(106)96-78(54-112-80(102)52-64-40-38-62-36-34-58-22-12-24-60-42-44-74(64)84(62)82(58)60)92(110)99(3)71-31-13-25-65(47-71)85(103)93-75(89(97)107)45-55-17-7-5-8-18-55/h5-12,17-24,33-44,65-72,75-78H,13-16,25-32,45-54H2,1-4H3,(H,93,103)(H,94,104)(H,95,105)(H,96,106)/t65-,66-,67-,68+,69-,70+,71+,72+,75-,76-,77-,78-/m1/s1
InChIKeyXNBDTWFNFLHJIV-KASKAPEUSA-N
MW1509.86 g/mol
LogP11.86
Rot. Bonds12

About [(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

[(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 (PubChem CID 139251237) has the molecular formula C92H100N8O12 and a molecular weight of 1509.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139251237
Molecular FormulaC92H100N8O12
Molecular Weight1509.86 g/mol
Exact Mass1508.75
IUPAC Name[(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
SMILESCN1C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)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](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2
InChIInChI=1S/C92H100N8O12/c1-97-69-29-15-27-67(49-69)87(105)95-77(53-111-79(101)51-63-39-37-61-35-33-57-21-11-23-59-41-43-73(63)83(61)81(57)59)91(109)100(4)72-32-14-26-66(48-72)86(104)94-76(46-56-19-9-6-10-20-56)90(108)98(2)70-30-16-28-68(50-70)88(106)96-78(54-112-80(102)52-64-40-38-62-36-34-58-22-12-24-60-42-44-74(64)84(62)82(58)60)92(110)99(3)71-31-13-25-65(47-71)85(103)93-75(89(97)107)45-55-17-7-5-8-18-55/h5-12,17-24,33-44,65-72,75-78H,13-16,25-32,45-54H2,1-4H3,(H,93,103)(H,94,104)(H,95,105)(H,96,106)/t65-,66-,67-,68+,69-,70+,71+,72+,75-,76-,77-,78-/m1/s1
InChIKeyXNBDTWFNFLHJIV-KASKAPEUSA-N
XLogP11.86
TPSA250.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.86
LogP ≤ 511.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
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
(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
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
(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
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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
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1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone
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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1C(=O)[C@@H](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)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](COC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)[C@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2.
What is the InChIKey of [(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?
The InChIKey is XNBDTWFNFLHJIV-KASKAPEUSA-N. The full InChI is InChI=1S/C92H100N8O12/c1-97-69-29-15-27-67(49-69)87(105)95-77(53-111-79(101)51-63-39-37-61-35-33-57-21-11-23-59-41-43-73(63)83(61)81(57)59)91(109)100(4)72-32-14-26-66(48-72)86(104)94-76(46-56-19-9-6-10-20-56)90(108)98(2)70-30-16-28-68(50-70)88(106)96-78(54-112-80(102)52-64-40-38-62-36-34-58-22-12-24-60-42-44-74(64)84(62)82(58)60)92(110)99(3)71-31-13-25-65(47-71)85(103)93-75(89(97)107)45-55-17-7-5-8-18-55/h5-12,17-24,33-44,65-72,75-78H,13-16,25-32,45-54H2,1-4H3,(H,93,103)(H,94,104)(H,95,105)(H,96,106)/t65-,66-,67-,68+,69-,70+,71+,72+,75-,76-,77-,78-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1509.86 g/mol, XLogP of 11.86, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139251237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).