(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C53H47N7O11 — CID 135456570

IUPAC(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3ccccc3-c3c4nc(c(-c5ccncc5)c5ccc([nH]5)c(-c5ccncc5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C53H47N7O11/c61-25-40-46(63)47(64)49(66)53(69-40)71-51-41(26-62)70-52(50(67)48(51)65)68-39-4-2-1-3-30(39)45-37-11-9-35(59-37)43(28-15-21-55-22-16-28)33-7-5-31(57-33)42(27-13-19-54-20-14-27)32-6-8-34(58-32)44(29-17-23-56-24-18-29)36-10-12-38(45)60-36/h1-24,40-41,46-53,57,60-67H,25-26H2/b42-31-,42-32-,43-33-,43-35-,44-34-,44-36-,45-37-,45-38-/t40-,41-,46+,47+,48-,49-,50-,51-,52-,53+/m1/s1
InChIKeyHMZQPXOEKIWGLG-QCDUILEUSA-N
MW958.00 g/mol
LogP4.51
Rot. Bonds10

About (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 135456570) has the molecular formula C53H47N7O11 and a molecular weight of 958.00 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID135456570
Molecular FormulaC53H47N7O11
Molecular Weight958.00 g/mol
Exact Mass957.33
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3ccccc3-c3c4nc(c(-c5ccncc5)c5ccc([nH]5)c(-c5ccncc5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C53H47N7O11/c61-25-40-46(63)47(64)49(66)53(69-40)71-51-41(26-62)70-52(50(67)48(51)65)68-39-4-2-1-3-30(39)45-37-11-9-35(59-37)43(28-15-21-55-22-16-28)33-7-5-31(57-33)42(27-13-19-54-20-14-27)32-6-8-34(58-32)44(29-17-23-56-24-18-29)36-10-12-38(45)60-36/h1-24,40-41,46-53,57,60-67H,25-26H2/b42-31-,42-32-,43-33-,43-35-,44-34-,44-36-,45-37-,45-38-/t40-,41-,46+,47+,48-,49-,50-,51-,52-,53+/m1/s1
InChIKeyHMZQPXOEKIWGLG-QCDUILEUSA-N
XLogP4.51
TPSA274.56 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.00
LogP ≤ 54.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[10,15,20-tris[2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-21,24-dihydroporphyrin-5-yl]phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10011827
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[10,15,20-tris(1-octylpyridin-1-ium-4-yl)-23,24-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol triiodide
CID 10396738
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[3-[10,15,20-tris[3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139606961
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[4-[10,15,20-tris[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 136722672
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 136674025
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 101145949
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[15-phenyl-10,20-bis[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 10351291
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 58013764
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[2-[10,15,20-tris(4-methylphenyl)-23,24-dihydroporphyrin-5-yl]phenoxy]propyl]acetamide
CID 11513542
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-[2-[4-[20-phenyl-10,15-bis[4-[2-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethoxy]ethoxy]oxane-3,4,5-triol
CID 135510536
2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide
CID 135466972
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 135456570) is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3ccccc3-c3c4nc(c(-c5ccncc5)c5ccc([nH]5)c(-c5ccncc5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HMZQPXOEKIWGLG-QCDUILEUSA-N. The full InChI is InChI=1S/C53H47N7O11/c61-25-40-46(63)47(64)49(66)53(69-40)71-51-41(26-62)70-52(50(67)48(51)65)68-39-4-2-1-3-30(39)45-37-11-9-35(59-37)43(28-15-21-55-22-16-28)33-7-5-31(57-33)42(27-13-19-54-20-14-27)32-6-8-34(58-32)44(29-17-23-56-24-18-29)36-10-12-38(45)60-36/h1-24,40-41,46-53,57,60-67H,25-26H2/b42-31-,42-32-,43-33-,43-35-,44-34-,44-36-,45-37-,45-38-/t40-,41-,46+,47+,48-,49-,50-,51-,52-,53+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 958.00 g/mol, XLogP of 4.51, 10 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 135456570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).