(1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid

C29H44O5 — CID 11465613

About (1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid

(1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid (PubChem CID 11465613) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid
• PubChem CID: 11465613
• Molecular Formula: C29H44O5
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.32
• IUPAC Name: (1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)OC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C29H44O5/c1-16(2)17-10-13-29(22(30)31)15-14-26(5)18(21(17)29)8-9-20-27(26,6)12-11-19-25(3,4)23(32)34-24(33)28(19,20)7/h17-21,24,33H,1,8-15H2,2-7H3,(H,30,31)/t17-,18+,19-,20-,21+,24-,26+,27+,28-,29-/m0/s1
• InChIKey: FIEHKWUCXFQDIU-ASGGSIBPSA-N
• XLogP: 5.81
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid?

The IUPAC name of (1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid (CID 11465613) is (1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid.

What is the SMILES notation for (1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid?

The canonical SMILES for (1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)OC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid?

The InChIKey is FIEHKWUCXFQDIU-ASGGSIBPSA-N. The full InChI is InChI=1S/C29H44O5/c1-16(2)17-10-13-29(22(30)31)15-14-26(5)18(21(17)29)8-9-20-27(26,6)12-11-19-25(3,4)23(32)34-24(33)28(19,20)7/h17-21,24,33H,1,8-15H2,2-7H3,(H,30,31)/t17-,18+,19-,20-,21+,24-,26+,27+,28-,29-/m0/s1.

What are the key properties of (1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid?

(1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid has a molecular weight of 472.67 g/mol, XLogP of 5.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,8R,9R,10R,13S,14R,15S,19R)-15-hydroxy-1,2,14,18,18-pentamethyl-17-oxo-8-prop-1-en-2-yl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid is sourced from PubChem (CID 11465613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).