(2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol

C64H66N4O20 — CID 87662410

IUPAC(2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
SMILESOC1CO[C@@H](Oc2cccc(-c3c4nc(c(-c5cccc(O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)c5)c5ccc([nH]5)c(-c5cccc(O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)c5)c5nc(c(-c6cccc(O[C@@H]7OC[C@@H](O)[C@@H](O)[C@@H]7O)c6)c6ccc3[nH]6)CC5)CC4)c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C64H66N4O20/c69-45-25-81-61(57(77)53(45)73)85-33-9-1-5-29(21-33)49-37-13-15-39(65-37)50(30-6-2-10-34(22-30)86-62-58(78)54(74)46(70)26-82-62)41-17-19-43(67-41)52(32-8-4-12-36(24-32)88-64-60(80)56(76)48(72)28-84-64)44-20-18-42(68-44)51(40-16-14-38(49)66-40)31-7-3-11-35(23-31)87-63-59(79)55(75)47(71)27-83-63/h1-13,15,18,20-24,45-48,53-65,68-80H,14,16-17,19,25-28H2/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-/t45-,46-,47-,48?,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+/m1/s1
InChIKeyHCTQRBDZPYHSSR-CWYWDGLUSA-N
MW1211.24 g/mol
LogP1.82
Rot. Bonds12

About (2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol

(2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol (PubChem CID 87662410) has the molecular formula C64H66N4O20 and a molecular weight of 1211.24 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
PubChem CID87662410
Molecular FormulaC64H66N4O20
Molecular Weight1211.24 g/mol
Exact Mass1210.43
IUPAC Name(2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
SMILESOC1CO[C@@H](Oc2cccc(-c3c4nc(c(-c5cccc(O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)c5)c5ccc([nH]5)c(-c5cccc(O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)c5)c5nc(c(-c6cccc(O[C@@H]7OC[C@@H](O)[C@@H](O)[C@@H]7O)c6)c6ccc3[nH]6)CC5)CC4)c2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C64H66N4O20/c69-45-25-81-61(57(77)53(45)73)85-33-9-1-5-29(21-33)49-37-13-15-39(65-37)50(30-6-2-10-34(22-30)86-62-58(78)54(74)46(70)26-82-62)41-17-19-43(67-41)52(32-8-4-12-36(24-32)88-64-60(80)56(76)48(72)28-84-64)44-20-18-42(68-44)51(40-16-14-38(49)66-40)31-7-3-11-35(23-31)87-63-59(79)55(75)47(71)27-83-63/h1-13,15,18,20-24,45-48,53-65,68-80H,14,16-17,19,25-28H2/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-/t45-,46-,47-,48?,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+/m1/s1
InChIKeyHCTQRBDZPYHSSR-CWYWDGLUSA-N
XLogP1.82
TPSA373.96 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.24
LogP ≤ 51.82
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Analyze (2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol (CID 87662410) is (2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol is OC1CO[C@@H](Oc2cccc(-c3c4nc(c(-c5cccc(O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)c5)c5ccc([nH]5)c(-c5cccc(O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)c5)c5nc(c(-c6cccc(O[C@@H]7OC[C@@H](O)[C@@H](O)[C@@H]7O)c6)c6ccc3[nH]6)CC5)CC4)c2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?
The InChIKey is HCTQRBDZPYHSSR-CWYWDGLUSA-N. The full InChI is InChI=1S/C64H66N4O20/c69-45-25-81-61(57(77)53(45)73)85-33-9-1-5-29(21-33)49-37-13-15-39(65-37)50(30-6-2-10-34(22-30)86-62-58(78)54(74)46(70)26-82-62)41-17-19-43(67-41)52(32-8-4-12-36(24-32)88-64-60(80)56(76)48(72)28-84-64)44-20-18-42(68-44)51(40-16-14-38(49)66-40)31-7-3-11-35(23-31)87-63-59(79)55(75)47(71)27-83-63/h1-13,15,18,20-24,45-48,53-65,68-80H,14,16-17,19,25-28H2/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-/t45-,46-,47-,48?,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol?
(2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol has a molecular weight of 1211.24 g/mol, XLogP of 1.82, 12 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 87662410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).