(1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione

C25H26N2O9 — CID 161074405

IUPAC(1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione
SMILESC=C[C@@H]1[C@H](O[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21
InChIInChI=1S/C25H26N2O9/c1-2-10-12-7-16-17-13(18(28)11-5-3-4-6-15(11)26-17)8-27(16)22(32)14(12)9-34-24(10)36-25-21(31)19(29)20(30)23(33)35-25/h2-6,9-10,12,16,19-21,23-25,29-31,33H,1,7-8H2,(H,26,28)/t10-,12-,16-,19-,20-,21+,23-,24-,25-/m0/s1
InChIKeyUFBOMADLIBHVPD-YOCPMGRGSA-N
MW498.49 g/mol
LogP-0.25
Rot. Bonds3

About (1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione

(1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione (PubChem CID 161074405) has the molecular formula C25H26N2O9 and a molecular weight of 498.49 g/mol. Its IUPAC name is (1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione.

Molecular Properties

Compound Name(1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione
PubChem CID161074405
Molecular FormulaC25H26N2O9
Molecular Weight498.49 g/mol
Exact Mass498.16
IUPAC Name(1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione
SMILESC=C[C@@H]1[C@H](O[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21
InChIInChI=1S/C25H26N2O9/c1-2-10-12-7-16-17-13(18(28)11-5-3-4-6-15(11)26-17)8-27(16)22(32)14(12)9-34-24(10)36-25-21(31)19(29)20(30)23(33)35-25/h2-6,9-10,12,16,19-21,23-25,29-31,33H,1,7-8H2,(H,26,28)/t10-,12-,16-,19-,20-,21+,23-,24-,25-/m0/s1
InChIKeyUFBOMADLIBHVPD-YOCPMGRGSA-N
XLogP-0.25
TPSA161.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione?
The IUPAC name of (1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione (CID 161074405) is (1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione.
What is the SMILES notation for (1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione?
The canonical SMILES for (1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione is C=C[C@@H]1[C@H](O[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21.
What is the InChIKey of (1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione?
The InChIKey is UFBOMADLIBHVPD-YOCPMGRGSA-N. The full InChI is InChI=1S/C25H26N2O9/c1-2-10-12-7-16-17-13(18(28)11-5-3-4-6-15(11)26-17)8-27(16)22(32)14(12)9-34-24(10)36-25-21(31)19(29)20(30)23(33)35-25/h2-6,9-10,12,16,19-21,23-25,29-31,33H,1,7-8H2,(H,26,28)/t10-,12-,16-,19-,20-,21+,23-,24-,25-/m0/s1.
What are the key properties of (1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione?
(1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione has a molecular weight of 498.49 g/mol, XLogP of -0.25, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione is sourced from PubChem (CID 161074405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).