2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid

C30H48O6 — CID 57363803

About 2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid

2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid (PubChem CID 57363803) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is 2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid
• PubChem CID: 57363803
• Molecular Formula: C30H48O6
• Molecular Weight: 504.71 g/mol
• Exact Mass: 504.35
• IUPAC Name: 2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid
• SMILES: COC1O[C@@]23CC[C@H](C1C(C)C(=O)O)[C@@]2(C)CC[C@H]1[C@H]3CCC2CC(OC3CCCCO3)CC[C@@]21C
• InChI: InChI=1S/C30H48O6/c1-18(26(31)32)25-23-12-15-30(36-27(25)33-4)22-9-8-19-17-20(35-24-7-5-6-16-34-24)10-13-28(19,2)21(22)11-14-29(23,30)3/h18-25,27H,5-17H2,1-4H3,(H,31,32)/t18?,19?,20?,21-,22+,23+,24?,25?,27?,28-,29+,30+/m0/s1
• InChIKey: FBOHQVYZAKORIA-JQCXTARRSA-N
• XLogP: 6.02
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.71
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid?

The IUPAC name of 2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid (CID 57363803) is 2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid.

What is the SMILES notation for 2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid?

The canonical SMILES for 2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid is COC1O[C@@]23CC[C@H](C1C(C)C(=O)O)[C@@]2(C)CC[C@H]1[C@H]3CCC2CC(OC3CCCCO3)CC[C@@]21C.

What is the InChIKey of 2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid?

The InChIKey is FBOHQVYZAKORIA-JQCXTARRSA-N. The full InChI is InChI=1S/C30H48O6/c1-18(26(31)32)25-23-12-15-30(36-27(25)33-4)22-9-8-19-17-20(35-24-7-5-6-16-34-24)10-13-28(19,2)21(22)11-14-29(23,30)3/h18-25,27H,5-17H2,1-4H3,(H,31,32)/t18?,19?,20?,21-,22+,23+,24?,25?,27?,28-,29+,30+/m0/s1.

What are the key properties of 2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid?

2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid has a molecular weight of 504.71 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,10S,11S,14R,15R)-17-methoxy-10,14-dimethyl-7-(oxan-2-yloxy)-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]propanoic acid is sourced from PubChem (CID 57363803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).