methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide

C28H34N2O10 — CID 10816658

About methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide

methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide (PubChem CID 10816658) has the molecular formula C28H34N2O10 and a molecular weight of 558.58 g/mol. Its IUPAC name is methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide.

Molecular Properties

• Compound Name: methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide
• PubChem CID: 10816658
• Molecular Formula: C28H34N2O10
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.22
• IUPAC Name: methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1Cc1c2[nH]c3ccccc3c2cc[n+]1C.[OH-]
• InChI: InChI=1S/C28H32N2O9.H2O/c1-4-14-17(11-20-22-16(9-10-30(20)2)15-7-5-6-8-19(15)29-22)18(26(35)36-3)13-37-27(14)39-28-25(34)24(33)23(32)21(12-31)38-28;/h4-10,13-14,17,21,23-25,27-28,31-34H,1,11-12H2,2-3H3;1H2/t14-,17+,21-,23-,24+,25-,27+,28+;/m1./s1
• InChIKey: ZANOQWMVCGUSGD-NAMDHYKZSA-N
• XLogP: 0.16
• TPSA: 184.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide?

The IUPAC name of methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide (CID 10816658) is methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide.

What is the SMILES notation for methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide?

The canonical SMILES for methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1Cc1c2[nH]c3ccccc3c2cc[n+]1C.[OH-].

What is the InChIKey of methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide?

The InChIKey is ZANOQWMVCGUSGD-NAMDHYKZSA-N. The full InChI is InChI=1S/C28H32N2O9.H2O/c1-4-14-17(11-20-22-16(9-10-30(20)2)15-7-5-6-8-19(15)29-22)18(26(35)36-3)13-37-27(14)39-28-25(34)24(33)23(32)21(12-31)38-28;/h4-10,13-14,17,21,23-25,27-28,31-34H,1,11-12H2,2-3H3;1H2/t14-,17+,21-,23-,24+,25-,27+,28+;/m1./s1.

What are the key properties of methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide?

methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide has a molecular weight of 558.58 g/mol, XLogP of 0.16, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide is sourced from PubChem (CID 10816658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).