methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate

C27H34N2O11 — CID 177461366

About methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate

methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate (PubChem CID 177461366) has the molecular formula C27H34N2O11 and a molecular weight of 562.57 g/mol. Its IUPAC name is methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate
• PubChem CID: 177461366
• Molecular Formula: C27H34N2O11
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.22
• IUPAC Name: methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate
• SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](O)C[N+]3([O-])CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
• InChI: InChI=1S/C27H34N2O11/c1-37-25(35)15-11-38-26(40-27-24(34)23(33)22(32)19(10-30)39-27)20-14(15)8-17-21-13(6-7-29(17,36)9-18(20)31)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17+,18-,19-,20+,22-,23+,24-,26+,27+,29?/m1/s1
• InChIKey: YXGODPGBCAEXNR-DQMYIHKKSA-N
• XLogP: -0.69
• TPSA: 193.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate?

The IUPAC name of methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate (CID 177461366) is methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate.

What is the SMILES notation for methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate?

The canonical SMILES for methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](O)C[N+]3([O-])CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12.

What is the InChIKey of methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate?

The InChIKey is YXGODPGBCAEXNR-DQMYIHKKSA-N. The full InChI is InChI=1S/C27H34N2O11/c1-37-25(35)15-11-38-26(40-27-24(34)23(33)22(32)19(10-30)39-27)20-14(15)8-17-21-13(6-7-29(17,36)9-18(20)31)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17+,18-,19-,20+,22-,23+,24-,26+,27+,29?/m1/s1.

What are the key properties of methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate?

methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate has a molecular weight of 562.57 g/mol, XLogP of -0.69, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,15S,16S,17S,21S)-15-hydroxy-13-oxido-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3-aza-13-azoniapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate is sourced from PubChem (CID 177461366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).