(Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid

C32H48O5 — CID 163018362

About (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid

(Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid (PubChem CID 163018362) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid.

Molecular Properties

• Compound Name: (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
• PubChem CID: 163018362
• Molecular Formula: C32H48O5
• Molecular Weight: 512.73 g/mol
• Exact Mass: 512.35
• IUPAC Name: (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
• SMILES: CC(=O)O[C@H](C/C=C(/C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C32H48O5/c1-19(27(35)36)8-9-23(37-21(3)33)20(2)22-12-14-30(7)25-11-10-24-28(4,5)26(34)13-15-31(24)18-32(25,31)17-16-29(22,30)6/h8,20,22-25H,9-18H2,1-7H3,(H,35,36)/b19-8-/t20-,22+,23+,24+,25-,29+,30-,31+,32-/m0/s1
• InChIKey: MKKFLSRJYVTGTF-PBKPOCGVSA-N
• XLogP: 6.98
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	6.98
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 (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid?

The IUPAC name of (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid (CID 163018362) is (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid.

What is the SMILES notation for (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid?

The canonical SMILES for (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid is CC(=O)O[C@H](C/C=C(/C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid?

The InChIKey is MKKFLSRJYVTGTF-PBKPOCGVSA-N. The full InChI is InChI=1S/C32H48O5/c1-19(27(35)36)8-9-23(37-21(3)33)20(2)22-12-14-30(7)25-11-10-24-28(4,5)26(34)13-15-31(24)18-32(25,31)17-16-29(22,30)6/h8,20,22-25H,9-18H2,1-7H3,(H,35,36)/b19-8-/t20-,22+,23+,24+,25-,29+,30-,31+,32-/m0/s1.

What are the key properties of (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid?

(Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid has a molecular weight of 512.73 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,5R,6S)-5-acetyloxy-2-methyl-6-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid is sourced from PubChem (CID 163018362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).