(2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol

C72H77N3O13 — CID 11423426

IUPAC(2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol
SMILESCOc1ccc(CO[C@H]2[C@H](OC[C@@H](CO)N=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C72H77N3O13/c1-77-61-39-37-59(38-40-61)49-84-69-67(86-50-60(41-76)74-75-73)65(81-45-55-29-15-5-16-30-55)66(82-46-56-31-17-6-18-32-56)68(83-47-57-33-19-7-20-34-57)70(69)88-72-71(85-48-58-35-21-8-22-36-58)64(80-44-54-27-13-4-14-28-54)63(79-43-53-25-11-3-12-26-53)62(87-72)51-78-42-52-23-9-2-10-24-52/h2-40,60,62-72,76H,41-51H2,1H3/t60-,62-,63-,64+,65+,66+,67-,68-,69+,70-,71+,72-/m1/s1
InChIKeyQPEINTBQDUSGOL-OZDBGANGSA-N
MW1192.42 g/mol
LogP12.49
Rot. Bonds33

About (2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol

(2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol (PubChem CID 11423426) has the molecular formula C72H77N3O13 and a molecular weight of 1192.42 g/mol. Its IUPAC name is (2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol.

Molecular Properties

Compound Name(2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol
PubChem CID11423426
Molecular FormulaC72H77N3O13
Molecular Weight1192.42 g/mol
Exact Mass1191.55
IUPAC Name(2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol
SMILESCOc1ccc(CO[C@H]2[C@H](OC[C@@H](CO)N=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C72H77N3O13/c1-77-61-39-37-59(38-40-61)49-84-69-67(86-50-60(41-76)74-75-73)65(81-45-55-29-15-5-16-30-55)66(82-46-56-31-17-6-18-32-56)68(83-47-57-33-19-7-20-34-57)70(69)88-72-71(85-48-58-35-21-8-22-36-58)64(80-44-54-27-13-4-14-28-54)63(79-43-53-25-11-3-12-26-53)62(87-72)51-78-42-52-23-9-2-10-24-52/h2-40,60,62-72,76H,41-51H2,1H3/t60-,62-,63-,64+,65+,66+,67-,68-,69+,70-,71+,72-/m1/s1
InChIKeyQPEINTBQDUSGOL-OZDBGANGSA-N
XLogP12.49
TPSA179.75 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.42
LogP ≤ 512.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol with MolForge

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Related Compounds

[(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 46895944
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
(2R,3S,4S,5R,6R)-2-[(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11217034
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 100969790
1-[(2S,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethane-1,2-diol
CID 25170284
(2S,3S,4S,5R,6R)-2-azido-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 71613692
(2R,3S,4S,5R,6S)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-ol
CID 10557933
(2R,3S,4S,5R,6R)-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3R,4R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]oxane
CID 10605684
(4R,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 159428449
(3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11854013
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol?
The IUPAC name of (2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol (CID 11423426) is (2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol.
What is the SMILES notation for (2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol?
The canonical SMILES for (2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol is COc1ccc(CO[C@H]2[C@H](OC[C@@H](CO)N=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol?
The InChIKey is QPEINTBQDUSGOL-OZDBGANGSA-N. The full InChI is InChI=1S/C72H77N3O13/c1-77-61-39-37-59(38-40-61)49-84-69-67(86-50-60(41-76)74-75-73)65(81-45-55-29-15-5-16-30-55)66(82-46-56-31-17-6-18-32-56)68(83-47-57-33-19-7-20-34-57)70(69)88-72-71(85-48-58-35-21-8-22-36-58)64(80-44-54-27-13-4-14-28-54)63(79-43-53-25-11-3-12-26-53)62(87-72)51-78-42-52-23-9-2-10-24-52/h2-40,60,62-72,76H,41-51H2,1H3/t60-,62-,63-,64+,65+,66+,67-,68-,69+,70-,71+,72-/m1/s1.
What are the key properties of (2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol?
(2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol has a molecular weight of 1192.42 g/mol, XLogP of 12.49, 33 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol is sourced from PubChem (CID 11423426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).