[(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C34H56O2 — CID 162975346

About [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 162975346) has the molecular formula C34H56O2 and a molecular weight of 496.82 g/mol. Its IUPAC name is [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

• Compound Name: [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• PubChem CID: 162975346
• Molecular Formula: C34H56O2
• Molecular Weight: 496.82 g/mol
• Exact Mass: 496.43
• IUPAC Name: [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES: C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C34H56O2/c1-22(2)29(5,6)16-13-23(3)25-14-17-32(10)27-12-11-26-30(7,8)28(36-24(4)35)15-18-33(26)21-34(27,33)20-19-31(25,32)9/h23,25-28H,1,11-21H2,2-10H3/t23-,25-,26-,27-,28+,31-,32+,33-,34+/m1/s1
• InChIKey: VHLPXSBNWXUCDJ-QEWIFYSCSA-N
• XLogP: 9.38
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.82
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The IUPAC name of [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 162975346) is [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

What is the SMILES notation for [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The canonical SMILES for [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The InChIKey is VHLPXSBNWXUCDJ-QEWIFYSCSA-N. The full InChI is InChI=1S/C34H56O2/c1-22(2)29(5,6)16-13-23(3)25-14-17-32(10)27-12-11-26-30(7,8)28(36-24(4)35)15-18-33(26)21-34(27,33)20-19-31(25,32)9/h23,25-28H,1,11-21H2,2-10H3/t23-,25-,26-,27-,28+,31-,32+,33-,34+/m1/s1.

What are the key properties of [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

[(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 496.82 g/mol, XLogP of 9.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 162975346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).