(1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid

C26H30N2O9 — CID 163174988

About (1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid

(1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid (PubChem CID 163174988) has the molecular formula C26H30N2O9 and a molecular weight of 514.53 g/mol. Its IUPAC name is (1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid.

Molecular Properties

• Compound Name: (1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid
• PubChem CID: 163174988
• Molecular Formula: C26H30N2O9
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.20
• IUPAC Name: (1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-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)O[C@@H]2[C@@H](C(=O)O)[C@H]1CC1c3[nH]c4ccccc4c3C=CN12
• InChI: 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)/t11-,14+,16?,17-,18+,20-,21+,22-,23-,25+,26+/m1/s1
• InChIKey: TUTJYRRTIOKXJN-ALAOAKJASA-N
• XLogP: 0.52
• TPSA: 164.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid?

The IUPAC name of (1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid (CID 163174988) is (1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[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 (1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid?

The canonical SMILES for (1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-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)O[C@@H]2[C@@H](C(=O)O)[C@H]1CC1c3[nH]c4ccccc4c3C=CN12.

What is the InChIKey of (1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid?

The InChIKey is TUTJYRRTIOKXJN-ALAOAKJASA-N. 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)/t11-,14+,16?,17-,18+,20-,21+,22-,23-,25+,26+/m1/s1.

What are the key properties of (1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5(13),6,8,10-pentaene-20-carboxylic acid?

(1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[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 514.53 g/mol, XLogP of 0.52, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,16S,17R,18S,20S)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-2,12-diazapentacyclo[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 163174988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).