dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate

C36H41O22P6- — CID 143717570

IUPACdibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate
SMILESCOP1(=O)OC2C(OP(=O)([O-])O1)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)C1OP(=O)(O)OP(=O)(OC)OC12
InChIInChI=1S/C36H42O22P6/c1-45-61(41)53-33-31(51-59(37,38)57-61)35(55-63(43,47-23-27-15-7-3-8-16-27)48-24-28-17-9-4-10-18-28)36(32-34(33)54-62(42,46-2)58-60(39,40)52-32)56-64(44,49-25-29-19-11-5-12-20-29)50-26-30-21-13-6-14-22-30/h3-22,31-36H,23-26H2,1-2H3,(H,37,38)(H,39,40)/p-1
InChIKeyPVTYCFKRPHDNJP-UHFFFAOYSA-M
MW1011.55 g/mol
LogP8.53
Rot. Bonds18

About dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate

dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate (PubChem CID 143717570) has the molecular formula C36H41O22P6- and a molecular weight of 1011.55 g/mol. Its IUPAC name is dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate
PubChem CID143717570
Molecular FormulaC36H41O22P6-
Molecular Weight1011.55 g/mol
Exact Mass1011.05
IUPAC Namedibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate
SMILESCOP1(=O)OC2C(OP(=O)([O-])O1)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)C1OP(=O)(O)OP(=O)(OC)OC12
InChIInChI=1S/C36H42O22P6/c1-45-61(41)53-33-31(51-59(37,38)57-61)35(55-63(43,47-23-27-15-7-3-8-16-27)48-24-28-17-9-4-10-18-28)36(32-34(33)54-62(42,46-2)58-60(39,40)52-32)56-64(44,49-25-29-19-11-5-12-20-29)50-26-30-21-13-6-14-22-30/h3-22,31-36H,23-26H2,1-2H3,(H,37,38)(H,39,40)/p-1
InChIKeyPVTYCFKRPHDNJP-UHFFFAOYSA-M
XLogP8.53
TPSA274.93 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.55
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate?
The IUPAC name of dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate (CID 143717570) is dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate.
What is the SMILES notation for dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate?
The canonical SMILES for dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate is COP1(=O)OC2C(OP(=O)([O-])O1)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)C1OP(=O)(O)OP(=O)(OC)OC12.
What is the InChIKey of dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate?
The InChIKey is PVTYCFKRPHDNJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H42O22P6/c1-45-61(41)53-33-31(51-59(37,38)57-61)35(55-63(43,47-23-27-15-7-3-8-16-27)48-24-28-17-9-4-10-18-28)36(32-34(33)54-62(42,46-2)58-60(39,40)52-32)56-64(44,49-25-29-19-11-5-12-20-29)50-26-30-21-13-6-14-22-30/h3-22,31-36H,23-26H2,1-2H3,(H,37,38)(H,39,40)/p-1.
What are the key properties of dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate?
dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate has a molecular weight of 1011.55 g/mol, XLogP of 8.53, 18 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [10-bis(phenylmethoxy)phosphoryloxy-6-hydroxy-4,15-dimethoxy-13-oxido-4,6,13,15-tetraoxo-3,5,7,12,14,16-hexaoxa-4λ5,6λ5,13λ5,15λ5-tetraphosphatricyclo[9.5.0.02,8]hexadecan-9-yl] phosphate is sourced from PubChem (CID 143717570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).