[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

C50H55N4O15+ — CID 163169454

IUPAC[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
SMILESCCCCCC1=C[C@]2(O)[C@H](Oc3cc4c(c(O)c3OC3(c5cccc(O)c5)CCCC3)C(O)=CC(c3ccc(O[C@H](CO)[C@H](O)C5=NC(=[NH2+])C=C5)cc3)O4)O[C@H](C(=O)O)[C@](O)([C@H]1C1=NC=NC1)[C@H]2O
InChIInChI=1S/C50H54N4O15/c1-2-3-4-8-27-22-49(63)46(62)50(64,40(27)32-23-52-25-53-32)44(45(60)61)68-47(49)67-36-21-35-39(42(59)43(36)69-48(17-5-6-18-48)28-9-7-10-29(56)19-28)33(57)20-34(66-35)26-11-13-30(14-12-26)65-37(24-55)41(58)31-15-16-38(51)54-31/h7,9-16,19-22,25,34,37,40-41,44,46-47,51,55-59,62-64H,2-6,8,17-18,23-24H2,1H3,(H,60,61)/p+1/t34?,37-,40-,41-,44-,46+,47-,49-,50-/m1/s1
InChIKeyDZBAKDSLLWYTIQ-FWUXBKMQSA-O
MW952.00 g/mol
LogP2.88
Rot. Bonds17

About [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

[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 (PubChem CID 163169454) has the molecular formula C50H55N4O15+ and a molecular weight of 952.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163169454
Molecular FormulaC50H55N4O15+
Molecular Weight952.00 g/mol
Exact Mass951.37
IUPAC Name[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
SMILESCCCCCC1=C[C@]2(O)[C@H](Oc3cc4c(c(O)c3OC3(c5cccc(O)c5)CCCC3)C(O)=CC(c3ccc(O[C@H](CO)[C@H](O)C5=NC(=[NH2+])C=C5)cc3)O4)O[C@H](C(=O)O)[C@](O)([C@H]1C1=NC=NC1)[C@H]2O
InChIInChI=1S/C50H54N4O15/c1-2-3-4-8-27-22-49(63)46(62)50(64,40(27)32-23-52-25-53-32)44(45(60)61)68-47(49)67-36-21-35-39(42(59)43(36)69-48(17-5-6-18-48)28-9-7-10-29(56)19-28)33(57)20-34(66-35)26-11-13-30(14-12-26)65-37(24-55)41(58)31-15-16-38(51)54-31/h7,9-16,19-22,25,34,37,40-41,44,46-47,51,55-59,62-64H,2-6,8,17-18,23-24H2,1H3,(H,60,61)/p+1/t34?,37-,40-,41-,44-,46+,47-,49-,50-/m1/s1
InChIKeyDZBAKDSLLWYTIQ-FWUXBKMQSA-O
XLogP2.88
TPSA307.96 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.00
LogP ≤ 52.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-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 with MolForge

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Related Compounds

[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
[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-[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-[(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
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
[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
[5-[2-[4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
CID 163116762
4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
CID 163167871
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCC1=C[C@]2(O)[C@H](Oc3cc4c(c(O)c3OC3(c5cccc(O)c5)CCCC3)C(O)=CC(c3ccc(O[C@H](CO)[C@H](O)C5=NC(=[NH2+])C=C5)cc3)O4)O[C@H](C(=O)O)[C@](O)([C@H]1C1=NC=NC1)[C@H]2O.
What is the InChIKey of [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?
The InChIKey is DZBAKDSLLWYTIQ-FWUXBKMQSA-O. The full InChI is InChI=1S/C50H54N4O15/c1-2-3-4-8-27-22-49(63)46(62)50(64,40(27)32-23-52-25-53-32)44(45(60)61)68-47(49)67-36-21-35-39(42(59)43(36)69-48(17-5-6-18-48)28-9-7-10-29(56)19-28)33(57)20-34(66-35)26-11-13-30(14-12-26)65-37(24-55)41(58)31-15-16-38(51)54-31/h7,9-16,19-22,25,34,37,40-41,44,46-47,51,55-59,62-64H,2-6,8,17-18,23-24H2,1H3,(H,60,61)/p+1/t34?,37-,40-,41-,44-,46+,47-,49-,50-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 952.00 g/mol, XLogP of 2.88, 17 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)-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 is sourced from PubChem (CID 163169454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).