3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate

C32H41NO13 — CID 143906442

About 3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate

3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate (PubChem CID 143906442) has the molecular formula C32H41NO13 and a molecular weight of 647.67 g/mol. Its IUPAC name is 3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate.

Molecular Properties

• Compound Name: 3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate
• PubChem CID: 143906442
• Molecular Formula: C32H41NO13
• Molecular Weight: 647.67 g/mol
• Exact Mass: 647.26
• IUPAC Name: 3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate
• SMILES: COC(=O)[C@](O)(C/C=C/COC1CC(CO)C(O)C(O)C1O)C(=O)O[C@@H]1C(OC)=C2CCN3CCc4cc5c(cc4[C@H]1[C@H]23)OCO5
• InChI: InChI=1S/C32H41NO13/c1-41-28-18-6-9-33-8-5-16-11-20-21(45-15-44-20)13-19(16)23(24(18)33)29(28)46-31(39)32(40,30(38)42-2)7-3-4-10-43-22-12-17(14-34)25(35)27(37)26(22)36/h3-4,11,13,17,22-27,29,34-37,40H,5-10,12,14-15H2,1-2H3/b4-3+/t17?,22?,23-,24-,25?,26?,27?,29-,32+/m0/s1
• InChIKey: JCHHKCOVUXMUNH-WTCIAJGWSA-N
• XLogP: -0.71
• TPSA: 193.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.67
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate?

The IUPAC name of 3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate (CID 143906442) is 3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate.

What is the SMILES notation for 3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate?

The canonical SMILES for 3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate is COC(=O)[C@](O)(C/C=C/COC1CC(CO)C(O)C(O)C1O)C(=O)O[C@@H]1C(OC)=C2CCN3CCc4cc5c(cc4[C@H]1[C@H]23)OCO5.

What is the InChIKey of 3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate?

The InChIKey is JCHHKCOVUXMUNH-WTCIAJGWSA-N. The full InChI is InChI=1S/C32H41NO13/c1-41-28-18-6-9-33-8-5-16-11-20-21(45-15-44-20)13-19(16)23(24(18)33)29(28)46-31(39)32(40,30(38)42-2)7-3-4-10-43-22-12-17(14-34)25(35)27(37)26(22)36/h3-4,11,13,17,22-27,29,34-37,40H,5-10,12,14-15H2,1-2H3/b4-3+/t17?,22?,23-,24-,25?,26?,27?,29-,32+/m0/s1.

What are the key properties of 3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate?

3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate has a molecular weight of 647.67 g/mol, XLogP of -0.71, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate is sourced from PubChem (CID 143906442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).