[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate

C100H102N4O40 — CID 87822302

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cccc(-c3c4nc(c(-c5cccc(O[C@@H]6O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)c5)c5ccc([nH]5)c(-c5cccc(O[C@@H]6O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)c5)c5nc(c(-c6cccc(O[C@@H]7O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7OC(C)=O)c6)c6ccc3[nH]6)C=C5)C=C4)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C100H102N4O40/c1-45(105)121-41-77-85(125-49(5)109)89(129-53(9)113)93(133-57(13)117)97(141-77)137-65-25-17-21-61(37-65)81-69-29-31-71(101-69)82(62-22-18-26-66(38-62)138-98-94(134-58(14)118)90(130-54(10)114)86(126-50(6)110)78(142-98)42-122-46(2)106)73-33-35-75(103-73)84(64-24-20-28-68(40-64)140-100-96(136-60(16)120)92(132-56(12)116)88(128-52(8)112)80(144-100)44-124-48(4)108)76-36-34-74(104-76)83(72-32-30-70(81)102-72)63-23-19-27-67(39-63)139-99-95(135-59(15)119)91(131-55(11)115)87(127-51(7)111)79(143-99)43-123-47(3)107/h17-40,77-80,85-101,104H,41-44H2,1-16H3/b81-69-,81-70-,82-71-,82-73-,83-72-,83-74-,84-75-,84-76-/t77-,78-,79-,80-,85+,86+,87+,88+,89+,90+,91+,92+,93-,94-,95-,96-,97-,98-,99-,100-/m1/s1
InChIKeyKDRIZSHXZUXIDM-HZXHIOKMSA-N
MW1999.90 g/mol
LogP9.17
Rot. Bonds32

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 87822302) has the molecular formula C100H102N4O40 and a molecular weight of 1999.90 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID87822302
Molecular FormulaC100H102N4O40
Molecular Weight1999.90 g/mol
Exact Mass1998.61
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cccc(-c3c4nc(c(-c5cccc(O[C@@H]6O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)c5)c5ccc([nH]5)c(-c5cccc(O[C@@H]6O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)c5)c5nc(c(-c6cccc(O[C@@H]7O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7OC(C)=O)c6)c6ccc3[nH]6)C=C5)C=C4)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C100H102N4O40/c1-45(105)121-41-77-85(125-49(5)109)89(129-53(9)113)93(133-57(13)117)97(141-77)137-65-25-17-21-61(37-65)81-69-29-31-71(101-69)82(62-22-18-26-66(38-62)138-98-94(134-58(14)118)90(130-54(10)114)86(126-50(6)110)78(142-98)42-122-46(2)106)73-33-35-75(103-73)84(64-24-20-28-68(40-64)140-100-96(136-60(16)120)92(132-56(12)116)88(128-52(8)112)80(144-100)44-124-48(4)108)76-36-34-74(104-76)83(72-32-30-70(81)102-72)63-23-19-27-67(39-63)139-99-95(135-59(15)119)91(131-55(11)115)87(127-51(7)111)79(143-99)43-123-47(3)107/h17-40,77-80,85-101,104H,41-44H2,1-16H3/b81-69-,81-70-,82-71-,82-73-,83-72-,83-74-,84-75-,84-76-/t77-,78-,79-,80-,85+,86+,87+,88+,89+,90+,91+,92+,93-,94-,95-,96-,97-,98-,99-,100-/m1/s1
InChIKeyKDRIZSHXZUXIDM-HZXHIOKMSA-N
XLogP9.17
TPSA552.00 Ų
H-Bond Donors2
H-Bond Acceptors42
Rotatable Bonds32
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001999.90
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3S,4S,6S)-5-acetyloxy-6-[3-[15-[3-[(3R,4S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyphenyl]-10,20-dihexyl-21,23-dihydroporphyrin-5-yl]phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 163482946
[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14370111
[3,3,4,5-tetraacetyloxy-6-[3-[10,20-bis[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]-15-[3-[3,4,5,5-tetraacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate
CID 59841758
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[7-oxo-4-[3-oxo-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]propyl]-7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-4-[[2-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoyl]amino]acetyl]amino]heptanoyl]amino]ethoxy]oxan-2-yl]methyl acetate
CID 53232308
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 118855939
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-[2,3,5,6-tetrafluoro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylphenyl]-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluorophenyl]sulfanyloxan-2-yl]methyl acetate
CID 101452237
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate
CID 70895870
methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 67111323
(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate (CID 87822302) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cccc(-c3c4nc(c(-c5cccc(O[C@@H]6O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)c5)c5ccc([nH]5)c(-c5cccc(O[C@@H]6O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)c5)c5nc(c(-c6cccc(O[C@@H]7O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7OC(C)=O)c6)c6ccc3[nH]6)C=C5)C=C4)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is KDRIZSHXZUXIDM-HZXHIOKMSA-N. The full InChI is InChI=1S/C100H102N4O40/c1-45(105)121-41-77-85(125-49(5)109)89(129-53(9)113)93(133-57(13)117)97(141-77)137-65-25-17-21-61(37-65)81-69-29-31-71(101-69)82(62-22-18-26-66(38-62)138-98-94(134-58(14)118)90(130-54(10)114)86(126-50(6)110)78(142-98)42-122-46(2)106)73-33-35-75(103-73)84(64-24-20-28-68(40-64)140-100-96(136-60(16)120)92(132-56(12)116)88(128-52(8)112)80(144-100)44-124-48(4)108)76-36-34-74(104-76)83(72-32-30-70(81)102-72)63-23-19-27-67(39-63)139-99-95(135-59(15)119)91(131-55(11)115)87(127-51(7)111)79(143-99)43-123-47(3)107/h17-40,77-80,85-101,104H,41-44H2,1-16H3/b81-69-,81-70-,82-71-,82-73-,83-72-,83-74-,84-75-,84-76-/t77-,78-,79-,80-,85+,86+,87+,88+,89+,90+,91+,92+,93-,94-,95-,96-,97-,98-,99-,100-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 1999.90 g/mol, XLogP of 9.17, 32 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 87822302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).