(3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid

C26H42O3 — CID 70959581

About (3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid

(3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid (PubChem CID 70959581) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid
• PubChem CID: 70959581
• Molecular Formula: C26H42O3
• Molecular Weight: 402.62 g/mol
• Exact Mass: 402.31
• IUPAC Name: (3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid
• SMILES: C[C@H](CC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C26H42O3/c1-16(14-21(28)29)17-8-10-24(5)19-7-6-18-22(2,3)20(27)9-11-25(18)15-26(19,25)13-12-23(17,24)4/h16-20,27H,6-15H2,1-5H3,(H,28,29)/t16-,17-,18+,19+,20+,23-,24+,25-,26+/m1/s1
• InChIKey: CMPBTWVVCGDIHY-AYOVWAAISA-N
• XLogP: 5.90
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid?

The IUPAC name of (3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid (CID 70959581) is (3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid.

What is the SMILES notation for (3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid?

The canonical SMILES for (3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid is C[C@H](CC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid?

The InChIKey is CMPBTWVVCGDIHY-AYOVWAAISA-N. The full InChI is InChI=1S/C26H42O3/c1-16(14-21(28)29)17-8-10-24(5)19-7-6-18-22(2,3)20(27)9-11-25(18)15-26(19,25)13-12-23(17,24)4/h16-20,27H,6-15H2,1-5H3,(H,28,29)/t16-,17-,18+,19+,20+,23-,24+,25-,26+/m1/s1.

What are the key properties of (3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid?

(3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid has a molecular weight of 402.62 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid is sourced from PubChem (CID 70959581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).