[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

C45H47N4O13+ — CID 163116762

IUPAC[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
SMILES[NH2+]=C1C=CC(CCOc2ccc(C3C=C(O)c4c(cc(O[C@@H]5O[C@H](C(=O)O)[C@](O)(CC6=NC=NC6)[C@@H](O)[C@H]5O)c(O[C@]56CCC[C@@H]5CCCc5c(O)cccc56)c4O)O3)cc2)=N1
InChIInChI=1S/C45H46N4O13/c46-35-14-11-25(49-35)15-17-58-27-12-9-23(10-13-27)32-18-31(51)36-33(59-32)19-34(60-43-38(53)40(54)44(57,41(61-43)42(55)56)20-26-21-47-22-48-26)39(37(36)52)62-45-16-3-5-24(45)4-1-6-28-29(45)7-2-8-30(28)50/h2,7-14,18-19,22,24,32,38,40-41,43,46,50-54,57H,1,3-6,15-17,20-21H2,(H,55,56)/p+1/t24-,32?,38+,40-,41+,43+,44-,45+/m0/s1
InChIKeyKGNURWHWBPETQC-DQFKHLPESA-O
MW851.89 g/mol
LogP2.99
Rot. Bonds12

About [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

[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 (PubChem CID 163116762) has the molecular formula C45H47N4O13+ and a molecular weight of 851.89 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163116762
Molecular FormulaC45H47N4O13+
Molecular Weight851.89 g/mol
Exact Mass851.31
IUPAC Name[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
SMILES[NH2+]=C1C=CC(CCOc2ccc(C3C=C(O)c4c(cc(O[C@@H]5O[C@H](C(=O)O)[C@](O)(CC6=NC=NC6)[C@@H](O)[C@H]5O)c(O[C@]56CCC[C@@H]5CCCc5c(O)cccc56)c4O)O3)cc2)=N1
InChIInChI=1S/C45H46N4O13/c46-35-14-11-25(49-35)15-17-58-27-12-9-23(10-13-27)32-18-31(51)36-33(59-32)19-34(60-43-38(53)40(54)44(57,41(61-43)42(55)56)20-26-21-47-22-48-26)39(37(36)52)62-45-16-3-5-24(45)4-1-6-28-29(45)7-2-8-30(28)50/h2,7-14,18-19,22,24,32,38,40-41,43,46,50-54,57H,1,3-6,15-17,20-21H2,(H,55,56)/p+1/t24-,32?,38+,40-,41+,43+,44-,45+/m0/s1
InChIKeyKGNURWHWBPETQC-DQFKHLPESA-O
XLogP2.99
TPSA267.50 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.89
LogP ≤ 52.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [NH2+]=C1C=CC(CCOc2ccc(C3C=C(O)c4c(cc(O[C@@H]5O[C@H](C(=O)O)[C@](O)(CC6=NC=NC6)[C@@H](O)[C@H]5O)c(O[C@]56CCC[C@@H]5CCCc5c(O)cccc56)c4O)O3)cc2)=N1.
What is the InChIKey of [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?
The InChIKey is KGNURWHWBPETQC-DQFKHLPESA-O. The full InChI is InChI=1S/C45H46N4O13/c46-35-14-11-25(49-35)15-17-58-27-12-9-23(10-13-27)32-18-31(51)36-33(59-32)19-34(60-43-38(53)40(54)44(57,41(61-43)42(55)56)20-26-21-47-22-48-26)39(37(36)52)62-45-16-3-5-24(45)4-1-6-28-29(45)7-2-8-30(28)50/h2,7-14,18-19,22,24,32,38,40-41,43,46,50-54,57H,1,3-6,15-17,20-21H2,(H,55,56)/p+1/t24-,32?,38+,40-,41+,43+,44-,45+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 851.89 g/mol, XLogP of 2.99, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163116762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).