(1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione

C26H28N2O10 — CID 155511080

About (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione

(1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione (PubChem CID 155511080) has the molecular formula C26H28N2O10 and a molecular weight of 528.51 g/mol. Its IUPAC name is (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione.

Molecular Properties

• Compound Name: (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione
• PubChem CID: 155511080
• Molecular Formula: C26H28N2O10
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.17
• IUPAC Name: (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione
• 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=C2C(=O)N3Cc4c([nH]c5cc(O)ccc5c4=O)[C@H]3C[C@H]21
• InChI: InChI=1S/C26H28N2O10/c1-2-11-13-6-17-19-14(20(31)12-4-3-10(30)5-16(12)27-19)7-28(17)24(35)15(13)9-36-25(11)38-26-23(34)22(33)21(32)18(8-29)37-26/h2-5,9,11,13,17-18,21-23,25-26,29-30,32-34H,1,6-8H2,(H,27,31)/t11-,13+,17-,18-,21-,22+,23-,25+,26+/m1/s1
• InChIKey: CUPAHFLDVRBILF-FWKQBIDJSA-N
• XLogP: -0.50
• TPSA: 182.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione?

The IUPAC name of (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione (CID 155511080) is (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione.

What is the SMILES notation for (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione?

The canonical SMILES for (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione 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=C2C(=O)N3Cc4c([nH]c5cc(O)ccc5c4=O)[C@H]3C[C@H]21.

What is the InChIKey of (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione?

The InChIKey is CUPAHFLDVRBILF-FWKQBIDJSA-N. The full InChI is InChI=1S/C26H28N2O10/c1-2-11-13-6-17-19-14(20(31)12-4-3-10(30)5-16(12)27-19)7-28(17)24(35)15(13)9-36-25(11)38-26-23(34)22(33)21(32)18(8-29)37-26/h2-5,9,11,13,17-18,21-23,25-26,29-30,32-34H,1,6-8H2,(H,27,31)/t11-,13+,17-,18-,21-,22+,23-,25+,26+/m1/s1.

What are the key properties of (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione?

(1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione has a molecular weight of 528.51 g/mol, XLogP of -0.50, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione is sourced from PubChem (CID 155511080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).