(1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one

C24H29NO10 — CID 10074350

About (1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one

(1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one (PubChem CID 10074350) has the molecular formula C24H29NO10 and a molecular weight of 491.49 g/mol. Its IUPAC name is (1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one.

Molecular Properties

• Compound Name: (1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one
• PubChem CID: 10074350
• Molecular Formula: C24H29NO10
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.18
• IUPAC Name: (1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one
• 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)N3CCc4ccc(O)c(O)c4[C@H]3C[C@H]21
• InChI: InChI=1S/C24H29NO10/c1-2-11-12-7-14-17-10(3-4-15(27)18(17)28)5-6-25(14)22(32)13(12)9-33-23(11)35-24-21(31)20(30)19(29)16(8-26)34-24/h2-4,9,11-12,14,16,19-21,23-24,26-31H,1,5-8H2/t11-,12+,14-,16-,19-,20+,21-,23+,24+/m1/s1
• InChIKey: AWQVPAROGJLEFX-GKIBZPGKSA-N
• XLogP: -0.60
• TPSA: 169.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one?

The IUPAC name of (1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one (CID 10074350) is (1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one.

What is the SMILES notation for (1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one?

The canonical SMILES for (1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one 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)N3CCc4ccc(O)c(O)c4[C@H]3C[C@H]21.

What is the InChIKey of (1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one?

The InChIKey is AWQVPAROGJLEFX-GKIBZPGKSA-N. The full InChI is InChI=1S/C24H29NO10/c1-2-11-12-7-14-17-10(3-4-15(27)18(17)28)5-6-25(14)22(32)13(12)9-33-23(11)35-24-21(31)20(30)19(29)16(8-26)34-24/h2-4,9,11-12,14,16,19-21,23-24,26-31H,1,5-8H2/t11-,12+,14-,16-,19-,20+,21-,23+,24+/m1/s1.

What are the key properties of (1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one?

(1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one has a molecular weight of 491.49 g/mol, XLogP of -0.60, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one is sourced from PubChem (CID 10074350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).