(1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

C54H52N2O8Se2 — CID 11815058

IUPAC(1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESc1ccc(C2OC[C@H]3[C@@H](O2)[C@@H]2OC(c4ccccc4)OC[C@@H]2N3Cc2ccccc2[Se][Se]c2ccccc2CN2[C@H]3COC(c4ccccc4)O[C@H]3[C@@H]3OC(c4ccccc4)OC[C@@H]32)cc1
InChIInChI=1S/C54H52N2O8Se2/c1-5-17-35(18-6-1)51-57-31-41-47(61-51)48-42(32-58-52(62-48)36-19-7-2-8-20-36)55(41)29-39-25-13-15-27-45(39)65-66-46-28-16-14-26-40(46)30-56-43-33-59-53(37-21-9-3-10-22-37)63-49(43)50-44(56)34-60-54(64-50)38-23-11-4-12-24-38/h1-28,41-44,47-54H,29-34H2/t41-,42-,43-,44-,47+,48+,49+,50+,51?,52?,53?,54?/m0/s1
InChIKeyOOUDNDSDLUPNSU-DTIAJWSQSA-N
MW1014.94 g/mol
LogP6.52
Rot. Bonds11

About (1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

(1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (PubChem CID 11815058) has the molecular formula C54H52N2O8Se2 and a molecular weight of 1014.94 g/mol. Its IUPAC name is (1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name(1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
PubChem CID11815058
Molecular FormulaC54H52N2O8Se2
Molecular Weight1014.94 g/mol
Exact Mass1016.21
IUPAC Name(1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESc1ccc(C2OC[C@H]3[C@@H](O2)[C@@H]2OC(c4ccccc4)OC[C@@H]2N3Cc2ccccc2[Se][Se]c2ccccc2CN2[C@H]3COC(c4ccccc4)O[C@H]3[C@@H]3OC(c4ccccc4)OC[C@@H]32)cc1
InChIInChI=1S/C54H52N2O8Se2/c1-5-17-35(18-6-1)51-57-31-41-47(61-51)48-42(32-58-52(62-48)36-19-7-2-8-20-36)55(41)29-39-25-13-15-27-45(39)65-66-46-28-16-14-26-40(46)30-56-43-33-59-53(37-21-9-3-10-22-37)63-49(43)50-44(56)34-60-54(64-50)38-23-11-4-12-24-38/h1-28,41-44,47-54H,29-34H2/t41-,42-,43-,44-,47+,48+,49+,50+,51?,52?,53?,54?/m0/s1
InChIKeyOOUDNDSDLUPNSU-DTIAJWSQSA-N
XLogP6.52
TPSA80.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.94
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane with MolForge

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Related Compounds

(2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine
CID 10677610
(2R,5R)-1-[[2-[[2-[[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]phenyl]diselanyl]phenyl]methyl]-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 14979414
6A-Deoxy-6A-(benzyl)N-6D-O-(prop-2-ene-1,3-dienyl)-2A-F,3A-F,6B,6C,6E,6F-hexadeca-O-benzyl-alpha-cyclodextrin
CID 82135377
2-[(2R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]-1-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanol
CID 134853649
(2R,3R,4R,5S,6R)-N,N-dibenzyl-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-amine
CID 134937775
(2S,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-[2-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethenyl]pyrrolidine
CID 134969698
(3S,4S,5R,6R,16R,17R,18S,19R)-11-benzyl-4,5,17,18,19-pentakis(phenylmethoxy)-3-(prop-2-enoxymethyl)-2,8,14,20,21-pentaoxa-11-azatricyclo[14.3.1.13,6]henicosane
CID 135024361
methyl 2-N,N-dibenzylamino-4,6-O-benzylidene-2-deoxy-beta-D-glucopyranoside
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CID 139255569
(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 139255570
CID 139265108
CID 139265108
CID 139265110
CID 139265110

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of (1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (CID 11815058) is (1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for (1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for (1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is c1ccc(C2OC[C@H]3[C@@H](O2)[C@@H]2OC(c4ccccc4)OC[C@@H]2N3Cc2ccccc2[Se][Se]c2ccccc2CN2[C@H]3COC(c4ccccc4)O[C@H]3[C@@H]3OC(c4ccccc4)OC[C@@H]32)cc1.
What is the InChIKey of (1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is OOUDNDSDLUPNSU-DTIAJWSQSA-N. The full InChI is InChI=1S/C54H52N2O8Se2/c1-5-17-35(18-6-1)51-57-31-41-47(61-51)48-42(32-58-52(62-48)36-19-7-2-8-20-36)55(41)29-39-25-13-15-27-45(39)65-66-46-28-16-14-26-40(46)30-56-43-33-59-53(37-21-9-3-10-22-37)63-49(43)50-44(56)34-60-54(64-50)38-23-11-4-12-24-38/h1-28,41-44,47-54H,29-34H2/t41-,42-,43-,44-,47+,48+,49+,50+,51?,52?,53?,54?/m0/s1.
What are the key properties of (1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
(1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane has a molecular weight of 1014.94 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 11815058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).