(1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one

C34H38N2O11 — CID 162123330

About (1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one

(1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one (PubChem CID 162123330) has the molecular formula C34H38N2O11 and a molecular weight of 650.68 g/mol. Its IUPAC name is (1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one.

Molecular Properties

• Compound Name: (1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one
• PubChem CID: 162123330
• Molecular Formula: C34H38N2O11
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.25
• IUPAC Name: (1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one
• SMILES: O=C1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3)[C@H]1O5.O=C1CC(O)[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3)[C@H]1O5.[O-][OH2+]
• InChI: InChI=1S/C17H19NO5.C17H17NO4.H2O2/c19-9-3-2-8-6-11-17(22)12(21)7-10(20)15-16(17,4-1-5-18-11)13(8)14(9)23-15;19-10-3-2-9-8-12-17(21)6-4-11(20)15-16(17,5-1-7-18-12)13(9)14(10)22-15;1-2/h2-3,11-12,15,18-19,21-22H,1,4-7H2;2-4,6,12,15,18-19,21H,1,5,7-8H2;1H2/t11-,12?,15+,16+,17+;12-,15+,16+,17-;/m11./s1
• InChIKey: ZHRVTVVIFQWDCG-WOCCHDKISA-N
• XLogP: -1.68
• TPSA: 223.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one?

The IUPAC name of (1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one (CID 162123330) is (1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one.

What is the SMILES notation for (1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one?

The canonical SMILES for (1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one is O=C1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3)[C@H]1O5.O=C1CC(O)[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3)[C@H]1O5.[O-][OH2+].

What is the InChIKey of (1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one?

The InChIKey is ZHRVTVVIFQWDCG-WOCCHDKISA-N. The full InChI is InChI=1S/C17H19NO5.C17H17NO4.H2O2/c19-9-3-2-8-6-11-17(22)12(21)7-10(20)15-16(17,4-1-5-18-11)13(8)14(9)23-15;19-10-3-2-9-8-12-17(21)6-4-11(20)15-16(17,5-1-7-18-12)13(9)14(10)22-15;1-2/h2-3,11-12,15,18-19,21-22H,1,4-7H2;2-4,6,12,15,18-19,21H,1,5,7-8H2;1H2/t11-,12?,15+,16+,17+;12-,15+,16+,17-;/m11./s1.

What are the key properties of (1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one?

(1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one has a molecular weight of 650.68 g/mol, XLogP of -1.68, 0 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,14R)-2,9-dihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-one;oxidooxidanium;(1S,2S,6R,14R)-2,3,9-trihydroxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one is sourced from PubChem (CID 162123330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).