(20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne

C56H58N2O6 — CID 135031136

IUPAC(20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne
SMILESC1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCCOCCOCCOc2ccccc2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1
InChIInChI=1S/C56H58N2O6/c1-2-20-34-62-46-54(50-27-13-6-14-28-50)58(42-48-23-9-4-10-24-48)44-52-30-16-18-32-56(52)64-40-38-60-36-35-59-37-39-63-55-31-17-15-29-51(55)43-57(41-47-21-7-3-8-22-47)53(45-61-33-19-1)49-25-11-5-12-26-49/h3-18,21-32,53-54H,33-46H2/t53-,54-/m0/s1
InChIKeyPWQDSXFVRRBKTI-PJYGOTMFSA-N
MW855.09 g/mol
LogP9.72
Rot. Bonds6

About (20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne

(20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne (PubChem CID 135031136) has the molecular formula C56H58N2O6 and a molecular weight of 855.09 g/mol. Its IUPAC name is (20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne.

Molecular Properties

Compound Name(20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne
PubChem CID135031136
Molecular FormulaC56H58N2O6
Molecular Weight855.09 g/mol
Exact Mass854.43
IUPAC Name(20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne
SMILESC1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCCOCCOCCOc2ccccc2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1
InChIInChI=1S/C56H58N2O6/c1-2-20-34-62-46-54(50-27-13-6-14-28-50)58(42-48-23-9-4-10-24-48)44-52-30-16-18-32-56(52)64-40-38-60-36-35-59-37-39-63-55-31-17-15-29-51(55)43-57(41-47-21-7-3-8-22-47)53(45-61-33-19-1)49-25-11-5-12-26-49/h3-18,21-32,53-54H,33-46H2/t53-,54-/m0/s1
InChIKeyPWQDSXFVRRBKTI-PJYGOTMFSA-N
XLogP9.72
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.09
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne?
The IUPAC name of (20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne (CID 135031136) is (20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne.
What is the SMILES notation for (20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne?
The canonical SMILES for (20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne is C1#CCOC[C@@H](c2ccccc2)N(Cc2ccccc2)Cc2ccccc2OCCOCCOCCOc2ccccc2CN(Cc2ccccc2)[C@H](c2ccccc2)COCC#C1.
What is the InChIKey of (20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne?
The InChIKey is PWQDSXFVRRBKTI-PJYGOTMFSA-N. The full InChI is InChI=1S/C56H58N2O6/c1-2-20-34-62-46-54(50-27-13-6-14-28-50)58(42-48-23-9-4-10-24-48)44-52-30-16-18-32-56(52)64-40-38-60-36-35-59-37-39-63-55-31-17-15-29-51(55)43-57(41-47-21-7-3-8-22-47)53(45-61-33-19-1)49-25-11-5-12-26-49/h3-18,21-32,53-54H,33-46H2/t53-,54-/m0/s1.
What are the key properties of (20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne?
(20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne has a molecular weight of 855.09 g/mol, XLogP of 9.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (20R,31R)-19,32-dibenzyl-20,31-diphenyl-2,5,8,11,22,29-hexaoxa-19,32-diazatricyclo[32.4.0.012,17]octatriaconta-1(38),12,14,16,34,36-hexaen-24,26-diyne is sourced from PubChem (CID 135031136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).