(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol

C69H76N4O23 — CID 91275792

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
SMILESOC[C@H]1C[C@@H](Oc2cccc(C3=C4CCC(=C(c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5)c5ccc([nH]5)C(c5cccc(O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)c5)=c5ccc([nH]5)=C(c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5)c5ccc3[nH]5)N4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C69H76N4O23/c74-26-34-25-47(56(79)60(83)55(34)78)90-35-9-1-5-30(21-35)51-39-13-15-41(70-39)52(31-6-2-10-36(22-31)91-67-64(87)61(84)57(80)48(27-75)94-67)43-17-19-45(72-43)54(33-8-4-12-38(24-33)93-69-66(89)63(86)59(82)50(29-77)96-69)46-20-18-44(73-46)53(42-16-14-40(51)71-42)32-7-3-11-37(23-32)92-68-65(88)62(85)58(81)49(28-76)95-68/h1-13,15,17-24,34,47-50,55-89H,14,16,25-29H2/t34-,47-,48-,49-,50+,55-,56+,57-,58-,59+,60+,61+,62+,63-,64-,65-,66+,67-,68-,69+/m1/s1
InChIKeyMIPQUVKGGQTUAI-RVTOTWIXSA-N
MW1329.37 g/mol
LogP-2.54
Rot. Bonds16

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol (PubChem CID 91275792) has the molecular formula C69H76N4O23 and a molecular weight of 1329.37 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
PubChem CID91275792
Molecular FormulaC69H76N4O23
Molecular Weight1329.37 g/mol
Exact Mass1328.49
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
SMILESOC[C@H]1C[C@@H](Oc2cccc(C3=C4CCC(=C(c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5)c5ccc([nH]5)C(c5cccc(O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)c5)=c5ccc([nH]5)=C(c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5)c5ccc3[nH]5)N4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C69H76N4O23/c74-26-34-25-47(56(79)60(83)55(34)78)90-35-9-1-5-30(21-35)51-39-13-15-41(70-39)52(31-6-2-10-36(22-31)91-67-64(87)61(84)57(80)48(27-75)94-67)43-17-19-45(72-43)54(33-8-4-12-38(24-33)93-69-66(89)63(86)59(82)50(29-77)96-69)46-20-18-44(73-46)53(42-16-14-40(51)71-42)32-7-3-11-37(23-32)92-68-65(88)62(85)58(81)49(28-76)95-68/h1-13,15,17-24,34,47-50,55-89H,14,16,25-29H2/t34-,47-,48-,49-,50+,55-,56+,57-,58-,59+,60+,61+,62+,63-,64-,65-,66+,67-,68-,69+/m1/s1
InChIKeyMIPQUVKGGQTUAI-RVTOTWIXSA-N
XLogP-2.54
TPSA447.69 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.37
LogP ≤ 5-2.54
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

2-(hydroxymethyl)-6-[2-[2-[4-[10-phenyl-15,20-bis[4-[2-[2-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]ethoxy]ethoxy]oxane-3,4,5-triol
CID 91442814
(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]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 90903547
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[3-[10,15,20-tris[3-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]ethoxy]oxane-3,4,5-triol
CID 91190761
(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
[(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium
CID 140700320
(2S,3R,4R,5R,6R)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078468
(2S,3S,4R,5S,6S)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7074542
(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
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
5-hydroxy-2-(3-hydroxy-4-methylphenyl)-3-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163092750

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol (CID 91275792) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol is OC[C@H]1C[C@@H](Oc2cccc(C3=C4CCC(=C(c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5)c5ccc([nH]5)C(c5cccc(O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)c5)=c5ccc([nH]5)=C(c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5)c5ccc3[nH]5)N4)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?
The InChIKey is MIPQUVKGGQTUAI-RVTOTWIXSA-N. The full InChI is InChI=1S/C69H76N4O23/c74-26-34-25-47(56(79)60(83)55(34)78)90-35-9-1-5-30(21-35)51-39-13-15-41(70-39)52(31-6-2-10-36(22-31)91-67-64(87)61(84)57(80)48(27-75)94-67)43-17-19-45(72-43)54(33-8-4-12-38(24-33)93-69-66(89)63(86)59(82)50(29-77)96-69)46-20-18-44(73-46)53(42-16-14-40(51)71-42)32-7-3-11-37(23-32)92-68-65(88)62(85)58(81)49(28-76)95-68/h1-13,15,17-24,34,47-50,55-89H,14,16,25-29H2/t34-,47-,48-,49-,50+,55-,56+,57-,58-,59+,60+,61+,62+,63-,64-,65-,66+,67-,68-,69+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol has a molecular weight of 1329.37 g/mol, XLogP of -2.54, 16 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 91275792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).