17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid

C26H31N2O9+ — CID 163174985

IUPAC17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid
SMILESC=CC1C(OC2OC(CO)C(O)C(O)C2O)OC2C(C(=O)O)C1CC1c3[nH]c4ccccc4c3C=C[NH+]12
InChIInChI=1S/C26H30N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(18(14)24(33)34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-8,11,14,16-18,20-23,25-27,29-32H,1,9-10H2,(H,33,34)/p+1
InChIKeyTUTJYRRTIOKXJN-UHFFFAOYSA-O
MW515.54 g/mol
LogP-0.90
Rot. Bonds5

About 17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid

17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid (PubChem CID 163174985) has the molecular formula C26H31N2O9+ and a molecular weight of 515.54 g/mol. Its IUPAC name is 17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid.

Molecular Properties

Compound Name17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid
PubChem CID163174985
Molecular FormulaC26H31N2O9+
Molecular Weight515.54 g/mol
Exact Mass515.20
IUPAC Name17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid
SMILESC=CC1C(OC2OC(CO)C(O)C(O)C2O)OC2C(C(=O)O)C1CC1c3[nH]c4ccccc4c3C=C[NH+]12
InChIInChI=1S/C26H30N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(18(14)24(33)34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-8,11,14,16-18,20-23,25-27,29-32H,1,9-10H2,(H,33,34)/p+1
InChIKeyTUTJYRRTIOKXJN-UHFFFAOYSA-O
XLogP-0.90
TPSA166.14 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 5-0.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid?
The IUPAC name of 17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid (CID 163174985) is 17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid.
What is the SMILES notation for 17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid?
The canonical SMILES for 17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC2C(C(=O)O)C1CC1c3[nH]c4ccccc4c3C=C[NH+]12.
What is the InChIKey of 17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid?
The InChIKey is TUTJYRRTIOKXJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(18(14)24(33)34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-8,11,14,16-18,20-23,25-27,29-32H,1,9-10H2,(H,33,34)/p+1.
What are the key properties of 17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid?
17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid has a molecular weight of 515.54 g/mol, XLogP of -0.90, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid is sourced from PubChem (CID 163174985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).