(2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H38N2O8 — CID 42627368

About (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 42627368) has the molecular formula C27H38N2O8 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 42627368
• Molecular Formula: C27H38N2O8
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.26
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(COC)[C@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21
• InChI: InChI=1S/C27H38N2O8/c1-3-15-18(10-20-22-17(8-9-28-20)16-6-4-5-7-19(16)29-22)14(12-34-2)13-35-26(15)37-27-25(33)24(32)23(31)21(11-30)36-27/h4-7,13,15,18,20-21,23-33H,3,8-12H2,1-2H3/t15-,18-,20+,21-,23-,24+,25-,26+,27+/m1/s1
• InChIKey: FFBUVXDBQWSTTQ-YBZSOQNDSA-N
• XLogP: 1.09
• TPSA: 145.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 42627368) is (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(COC)[C@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is FFBUVXDBQWSTTQ-YBZSOQNDSA-N. The full InChI is InChI=1S/C27H38N2O8/c1-3-15-18(10-20-22-17(8-9-28-20)16-6-4-5-7-19(16)29-22)14(12-34-2)13-35-26(15)37-27-25(33)24(32)23(31)21(11-30)36-27/h4-7,13,15,18,20-21,23-33H,3,8-12H2,1-2H3/t15-,18-,20+,21-,23-,24+,25-,26+,27+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 518.61 g/mol, XLogP of 1.09, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S)-3-ethyl-5-(methoxymethyl)-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 42627368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).