(4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid

C31H50O5 — CID 174100925

About (4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid

(4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid (PubChem CID 174100925) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is (4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid
• PubChem CID: 174100925
• Molecular Formula: C31H50O5
• Molecular Weight: 502.74 g/mol
• Exact Mass: 502.37
• IUPAC Name: (4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid
• SMILES: C/C=C1\CCC(OC2CCCCO2)CC[C@H](C)C2CC[C@@]3(C)C(CCC3[C@H](C)CCC(=O)O)C2C1=O
• InChI: InChI=1S/C31H50O5/c1-5-22-11-13-23(36-28-8-6-7-19-35-28)12-9-20(2)24-17-18-31(4)25(21(3)10-16-27(32)33)14-15-26(31)29(24)30(22)34/h5,20-21,23-26,28-29H,6-19H2,1-4H3,(H,32,33)/b22-5+/t20-,21+,23?,24?,25?,26?,28?,29?,31+/m0/s1
• InChIKey: IGTWEELMDYGTKL-KBKCNYCKSA-N
• XLogP: 7.18
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid?

The IUPAC name of (4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid (CID 174100925) is (4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid.

What is the SMILES notation for (4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid?

The canonical SMILES for (4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid is C/C=C1\CCC(OC2CCCCO2)CC[C@H](C)C2CC[C@@]3(C)C(CCC3[C@H](C)CCC(=O)O)C2C1=O.

What is the InChIKey of (4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid?

The InChIKey is IGTWEELMDYGTKL-KBKCNYCKSA-N. The full InChI is InChI=1S/C31H50O5/c1-5-22-11-13-23(36-28-8-6-7-19-35-28)12-9-20(2)24-17-18-31(4)25(21(3)10-16-27(32)33)14-15-26(31)29(24)30(22)34/h5,20-21,23-26,28-29H,6-19H2,1-4H3,(H,32,33)/b22-5+/t20-,21+,23?,24?,25?,26?,28?,29?,31+/m0/s1.

What are the key properties of (4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid?

(4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid has a molecular weight of 502.74 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(2S,8E,15R)-8-ethylidene-2,15-dimethyl-5-(oxan-2-yloxy)-9-oxo-14-tricyclo[8.7.0.011,15]heptadecanyl]pentanoic acid is sourced from PubChem (CID 174100925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).