[5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium

C54H55N4O15+ — CID 163158972

IUPAC[5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium
SMILESCCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@]5(O)[C@@H](C6=NC=NC6)C(Cc6ccccc6)=C[C@@]4(O)[C@@H]5O)cc4c(c3O)C(O)=CC(c3ccc(O[C@H](CO)[C@H](O)C5=NC(=[NH2+])C=C5)cc3)O4)CCCC2)c1
InChIInChI=1S/C54H54N4O15/c1-2-28-19-32(21-33(60)20-28)52(16-6-7-17-52)73-47-40(23-39-43(46(47)63)37(61)22-38(70-39)30-10-12-34(13-11-30)69-41(26-59)45(62)35-14-15-42(55)58-35)71-51-53(67)24-31(18-29-8-4-3-5-9-29)44(36-25-56-27-57-36)54(68,50(53)66)48(72-51)49(64)65/h3-5,8-15,19-24,27,38,41,44-45,48,50-51,55,59-63,66-68H,2,6-7,16-18,25-26H2,1H3,(H,64,65)/p+1/t38?,41-,44-,45-,48-,50+,51-,53-,54-/m1/s1
InChIKeyPGBXHVCMNWVORN-BUEQVTRTSA-O
MW1000.05 g/mol
LogP3.10
Rot. Bonds16

About [5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium

[5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium (PubChem CID 163158972) has the molecular formula C54H55N4O15+ and a molecular weight of 1000.05 g/mol. Its IUPAC name is [5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium.

Molecular Properties

Compound Name[5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium
PubChem CID163158972
Molecular FormulaC54H55N4O15+
Molecular Weight1000.05 g/mol
Exact Mass999.37
IUPAC Name[5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium
SMILESCCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@]5(O)[C@@H](C6=NC=NC6)C(Cc6ccccc6)=C[C@@]4(O)[C@@H]5O)cc4c(c3O)C(O)=CC(c3ccc(O[C@H](CO)[C@H](O)C5=NC(=[NH2+])C=C5)cc3)O4)CCCC2)c1
InChIInChI=1S/C54H54N4O15/c1-2-28-19-32(21-33(60)20-28)52(16-6-7-17-52)73-47-40(23-39-43(46(47)63)37(61)22-38(70-39)30-10-12-34(13-11-30)69-41(26-59)45(62)35-14-15-42(55)58-35)71-51-53(67)24-31(18-29-8-4-3-5-9-29)44(36-25-56-27-57-36)54(68,50(53)66)48(72-51)49(64)65/h3-5,8-15,19-24,27,38,41,44-45,48,50-51,55,59-63,66-68H,2,6-7,16-18,25-26H2,1H3,(H,64,65)/p+1/t38?,41-,44-,45-,48-,50+,51-,53-,54-/m1/s1
InChIKeyPGBXHVCMNWVORN-BUEQVTRTSA-O
XLogP3.10
TPSA307.96 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.05
LogP ≤ 53.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium with MolForge

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Related Compounds

[5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-7-pentyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium
CID 163169454
[5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
CID 163124929
[5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
CID 163117909
[5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
CID 163118079
[5-[(1R,2R)-2-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium
CID 163178027
[5-[2-[4-[7-[[4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
CID 163182951
[5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium
CID 163177339
17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid
CID 163121974
6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid
CID 163119594
6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid
CID 163180261
4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
CID 163162450
6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-[4-[2-(methylamino)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid
CID 163170967

Frequently Asked Questions

What is the IUPAC name of [5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium?
The IUPAC name of [5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium (CID 163158972) is [5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium.
What is the SMILES notation for [5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium?
The canonical SMILES for [5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium is CCc1cc(O)cc(C2(Oc3c(O[C@@H]4O[C@H](C(=O)O)[C@]5(O)[C@@H](C6=NC=NC6)C(Cc6ccccc6)=C[C@@]4(O)[C@@H]5O)cc4c(c3O)C(O)=CC(c3ccc(O[C@H](CO)[C@H](O)C5=NC(=[NH2+])C=C5)cc3)O4)CCCC2)c1.
What is the InChIKey of [5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium?
The InChIKey is PGBXHVCMNWVORN-BUEQVTRTSA-O. The full InChI is InChI=1S/C54H54N4O15/c1-2-28-19-32(21-33(60)20-28)52(16-6-7-17-52)73-47-40(23-39-43(46(47)63)37(61)22-38(70-39)30-10-12-34(13-11-30)69-41(26-59)45(62)35-14-15-42(55)58-35)71-51-53(67)24-31(18-29-8-4-3-5-9-29)44(36-25-56-27-57-36)54(68,50(53)66)48(72-51)49(64)65/h3-5,8-15,19-24,27,38,41,44-45,48,50-51,55,59-63,66-68H,2,6-7,16-18,25-26H2,1H3,(H,64,65)/p+1/t38?,41-,44-,45-,48-,50+,51-,53-,54-/m1/s1.
What are the key properties of [5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium?
[5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium has a molecular weight of 1000.05 g/mol, XLogP of 3.10, 16 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-7-benzyl-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium is sourced from PubChem (CID 163158972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).