[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

C104H110N4O24 — CID 59841758

IUPAC[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
SMILESCCCc1cc(CCC)cc(CCc2cccc(-c3c4nc(c(-c5cccc(OC6OC(COC(C)=O)C(OC(C)=O)(OC(C)=O)C(OC(C)=O)C6OC(C)=O)c5)c5ccc([nH]5)c(-c5cccc(CCc6cc(CCC)cc(CCC)c6)c5)c5nc(c(-c6cccc(OC7OC(COC(C)=O)C(OC(C)=O)(OC(C)=O)C(OC(C)=O)C7OC(C)=O)c6)c6ccc3[nH]6)C=C5)C=C4)c2)c1
InChIInChI=1S/C104H110N4O24/c1-15-23-71-47-72(24-16-2)50-75(49-71)37-35-69-27-19-29-77(53-69)93-83-39-43-87(105-83)95(79-31-21-33-81(55-79)125-101-97(121-61(7)111)99(123-63(9)113)103(129-65(11)115,130-66(12)116)91(127-101)57-119-59(5)109)89-45-41-85(107-89)94(78-30-20-28-70(54-78)36-38-76-51-73(25-17-3)48-74(52-76)26-18-4)86-42-46-90(108-86)96(88-44-40-84(93)106-88)80-32-22-34-82(56-80)126-102-98(122-62(8)112)100(124-64(10)114)104(131-67(13)117,132-68(14)118)92(128-102)58-120-60(6)110/h19-22,27-34,39-56,91-92,97-102,105,108H,15-18,23-26,35-38,57-58H2,1-14H3/b93-83-,93-84-,94-85-,94-86-,95-87-,95-89-,96-88-,96-90-
InChIKeyWBHAAGRONMBFLM-SDRLMCDGSA-N
MW1800.03 g/mol
LogP17.41
Rot. Bonds34

About [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

[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 (PubChem CID 59841758) has the molecular formula C104H110N4O24 and a molecular weight of 1800.03 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59841758
Molecular FormulaC104H110N4O24
Molecular Weight1800.03 g/mol
Exact Mass1798.75
IUPAC Name[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
SMILESCCCc1cc(CCC)cc(CCc2cccc(-c3c4nc(c(-c5cccc(OC6OC(COC(C)=O)C(OC(C)=O)(OC(C)=O)C(OC(C)=O)C6OC(C)=O)c5)c5ccc([nH]5)c(-c5cccc(CCc6cc(CCC)cc(CCC)c6)c5)c5nc(c(-c6cccc(OC7OC(COC(C)=O)C(OC(C)=O)(OC(C)=O)C(OC(C)=O)C7OC(C)=O)c6)c6ccc3[nH]6)C=C5)C=C4)c2)c1
InChIInChI=1S/C104H110N4O24/c1-15-23-71-47-72(24-16-2)50-75(49-71)37-35-69-27-19-29-77(53-69)93-83-39-43-87(105-83)95(79-31-21-33-81(55-79)125-101-97(121-61(7)111)99(123-63(9)113)103(129-65(11)115,130-66(12)116)91(127-101)57-119-59(5)109)89-45-41-85(107-89)94(78-30-20-28-70(54-78)36-38-76-51-73(25-17-3)48-74(52-76)26-18-4)86-42-46-90(108-86)96(88-44-40-84(93)106-88)80-32-22-34-82(56-80)126-102-98(122-62(8)112)100(124-64(10)114)104(131-67(13)117,132-68(14)118)92(128-102)58-120-60(6)110/h19-22,27-34,39-56,91-92,97-102,105,108H,15-18,23-26,35-38,57-58H2,1-14H3/b93-83-,93-84-,94-85-,94-86-,95-87-,95-89-,96-88-,96-90-
InChIKeyWBHAAGRONMBFLM-SDRLMCDGSA-N
XLogP17.41
TPSA357.28 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001800.03
LogP ≤ 517.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [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 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
[(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
(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate
CID 59841759
[(3R,4R,5S,6S)-4,5-diacetyloxy-6-[3-[10,15,20-tris[3-[(2S,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxan-3-yl] acetate
CID 87822824
[3-[3-[[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]phenyl] propanoate
CID 67784363
(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
5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin
CID 137303704
2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid
CID 162517640
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol
CID 162517644
[(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 134871594
3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol
CID 136746583

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCc1cc(CCC)cc(CCc2cccc(-c3c4nc(c(-c5cccc(OC6OC(COC(C)=O)C(OC(C)=O)(OC(C)=O)C(OC(C)=O)C6OC(C)=O)c5)c5ccc([nH]5)c(-c5cccc(CCc6cc(CCC)cc(CCC)c6)c5)c5nc(c(-c6cccc(OC7OC(COC(C)=O)C(OC(C)=O)(OC(C)=O)C(OC(C)=O)C7OC(C)=O)c6)c6ccc3[nH]6)C=C5)C=C4)c2)c1.
What is the InChIKey of [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?
The InChIKey is WBHAAGRONMBFLM-SDRLMCDGSA-N. The full InChI is InChI=1S/C104H110N4O24/c1-15-23-71-47-72(24-16-2)50-75(49-71)37-35-69-27-19-29-77(53-69)93-83-39-43-87(105-83)95(79-31-21-33-81(55-79)125-101-97(121-61(7)111)99(123-63(9)113)103(129-65(11)115,130-66(12)116)91(127-101)57-119-59(5)109)89-45-41-85(107-89)94(78-30-20-28-70(54-78)36-38-76-51-73(25-17-3)48-74(52-76)26-18-4)86-42-46-90(108-86)96(88-44-40-84(93)106-88)80-32-22-34-82(56-80)126-102-98(122-62(8)112)100(124-64(10)114)104(131-67(13)117,132-68(14)118)92(128-102)58-120-60(6)110/h19-22,27-34,39-56,91-92,97-102,105,108H,15-18,23-26,35-38,57-58H2,1-14H3/b93-83-,93-84-,94-85-,94-86-,95-87-,95-89-,96-88-,96-90-.
What are the key properties of [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?
[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 has a molecular weight of 1800.03 g/mol, XLogP of 17.41, 34 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59841758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).