[(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

C68H82N4O12 — CID 163482946

IUPAC[(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
SMILESCCCCCCc1c2nc(c(-c3cccc(O[C@@H]4OC(COC(C)=O)[C@@H](C)[C@H](C)C4OC(C)=O)c3)c3ccc([nH]3)c(CCCCCC)c3nc(c(-c4cccc(OC5O[C@H](COC(C)=O)C(OC(C)=O)[C@@H](C)[C@H]5C)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C68H82N4O12/c1-11-13-15-17-25-51-53-27-31-57(69-53)63(47-21-19-23-49(35-47)81-67-42(6)41(5)65(79-45(9)75)62(84-67)38-78-44(8)74)58-32-28-54(70-58)52(26-18-16-14-12-2)56-30-34-60(72-56)64(59-33-29-55(51)71-59)48-22-20-24-50(36-48)82-68-66(80-46(10)76)40(4)39(3)61(83-68)37-77-43(7)73/h19-24,27-36,39-42,61-62,65-69,72H,11-18,25-26,37-38H2,1-10H3/b53-51-,54-52-,55-51-,56-52-,63-57-,63-58-,64-59-,64-60-/t39-,40-,41-,42+,61?,62+,65?,66?,67?,68+/m0/s1
InChIKeyCGDJLKAWAVQSJR-JOWXYBKUSA-N
MW1147.42 g/mol
LogP13.98
Rot. Bonds22

About [(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

[(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 (PubChem CID 163482946) has the molecular formula C68H82N4O12 and a molecular weight of 1147.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163482946
Molecular FormulaC68H82N4O12
Molecular Weight1147.42 g/mol
Exact Mass1146.59
IUPAC Name[(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
SMILESCCCCCCc1c2nc(c(-c3cccc(O[C@@H]4OC(COC(C)=O)[C@@H](C)[C@H](C)C4OC(C)=O)c3)c3ccc([nH]3)c(CCCCCC)c3nc(c(-c4cccc(OC5O[C@H](COC(C)=O)C(OC(C)=O)[C@@H](C)[C@H]5C)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C68H82N4O12/c1-11-13-15-17-25-51-53-27-31-57(69-53)63(47-21-19-23-49(35-47)81-67-42(6)41(5)65(79-45(9)75)62(84-67)38-78-44(8)74)58-32-28-54(70-58)52(26-18-16-14-12-2)56-30-34-60(72-56)64(59-33-29-55(51)71-59)48-22-20-24-50(36-48)82-68-66(80-46(10)76)40(4)39(3)61(83-68)37-77-43(7)73/h19-24,27-36,39-42,61-62,65-69,72H,11-18,25-26,37-38H2,1-10H3/b53-51-,54-52-,55-51-,56-52-,63-57-,63-58-,64-59-,64-60-/t39-,40-,41-,42+,61?,62+,65?,66?,67?,68+/m0/s1
InChIKeyCGDJLKAWAVQSJR-JOWXYBKUSA-N
XLogP13.98
TPSA199.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.42
LogP ≤ 513.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
[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
[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182084
(2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 138494259
trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
CID 10328444
6-[3-[10,15-bis[3-[6-(tributylazaniumyl)hexoxy]phenyl]-20-[3-[10,15,20-tris[3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl-tributylazanium
CID 102531072
(2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 121284948
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14370111
(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCc1c2nc(c(-c3cccc(O[C@@H]4OC(COC(C)=O)[C@@H](C)[C@H](C)C4OC(C)=O)c3)c3ccc([nH]3)c(CCCCCC)c3nc(c(-c4cccc(OC5O[C@H](COC(C)=O)C(OC(C)=O)[C@@H](C)[C@H]5C)c4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of [(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?
The InChIKey is CGDJLKAWAVQSJR-JOWXYBKUSA-N. The full InChI is InChI=1S/C68H82N4O12/c1-11-13-15-17-25-51-53-27-31-57(69-53)63(47-21-19-23-49(35-47)81-67-42(6)41(5)65(79-45(9)75)62(84-67)38-78-44(8)74)58-32-28-54(70-58)52(26-18-16-14-12-2)56-30-34-60(72-56)64(59-33-29-55(51)71-59)48-22-20-24-50(36-48)82-68-66(80-46(10)76)40(4)39(3)61(83-68)37-77-43(7)73/h19-24,27-36,39-42,61-62,65-69,72H,11-18,25-26,37-38H2,1-10H3/b53-51-,54-52-,55-51-,56-52-,63-57-,63-58-,64-59-,64-60-/t39-,40-,41-,42+,61?,62+,65?,66?,67?,68+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1147.42 g/mol, XLogP of 13.98, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163482946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).