4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

C45H54N2O20 — CID 163070241

About 4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 163070241) has the molecular formula C45H54N2O20 and a molecular weight of 942.92 g/mol. Its IUPAC name is 4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
• PubChem CID: 163070241
• Molecular Formula: C45H54N2O20
• Molecular Weight: 942.92 g/mol
• Exact Mass: 942.33
• IUPAC Name: 4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
• 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]1Cc1nc(C(=O)O)c(CC[C@H]2C(C(=O)OC)=CO[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]2C=C)c2c1[nH]c1ccccc12
• InChI: InChI=1S/C45H54N2O20/c1-5-18-20(24(40(58)60-3)16-62-42(18)66-44-37(54)35(52)33(50)28(14-48)64-44)11-12-22-30-21-9-7-8-10-26(21)46-32(30)27(47-31(22)39(56)57)13-23-19(6-2)43(63-17-25(23)41(59)61-4)67-45-38(55)36(53)34(51)29(15-49)65-45/h5-10,16-20,23,28-29,33-38,42-46,48-55H,1-2,11-15H2,3-4H3,(H,56,57)/t18-,19-,20+,23+,28-,29+,33-,34-,35+,36-,37-,38-,42+,43+,44-,45-/m0/s1
• InChIKey: CKFYUMFIMANAFG-MUROXJSMSA-N
• XLogP: -0.81
• TPSA: 335.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.92
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?

The IUPAC name of 4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 163070241) is 4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.

What is the SMILES notation for 4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?

The canonical SMILES for 4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid 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]1Cc1nc(C(=O)O)c(CC[C@H]2C(C(=O)OC)=CO[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]2C=C)c2c1[nH]c1ccccc12.

What is the InChIKey of 4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?

The InChIKey is CKFYUMFIMANAFG-MUROXJSMSA-N. The full InChI is InChI=1S/C45H54N2O20/c1-5-18-20(24(40(58)60-3)16-62-42(18)66-44-37(54)35(52)33(50)28(14-48)64-44)11-12-22-30-21-9-7-8-10-26(21)46-32(30)27(47-31(22)39(56)57)13-23-19(6-2)43(63-17-25(23)41(59)61-4)67-45-38(55)36(53)34(51)29(15-49)65-45/h5-10,16-20,23,28-29,33-38,42-46,48-55H,1-2,11-15H2,3-4H3,(H,56,57)/t18-,19-,20+,23+,28-,29+,33-,34-,35+,36-,37-,38-,42+,43+,44-,45-/m0/s1.

What are the key properties of 4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?

4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 942.92 g/mol, XLogP of -0.81, 16 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethyl]-1-[[(2R,3S,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 163070241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).