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

C33H56O — CID 101297746

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

(1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane (PubChem CID 101297746) has the molecular formula C33H56O and a molecular weight of 468.81 g/mol. Its IUPAC name is (1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane.

Molecular Properties

• Compound Name: (1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
• PubChem CID: 101297746
• Molecular Formula: C33H56O
• Molecular Weight: 468.81 g/mol
• Exact Mass: 468.43
• IUPAC Name: (1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
• 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)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C33H56O/c1-22(2)28(4,5)16-13-23(3)24-14-17-31(9)26-12-11-25-29(6,7)27(34-10)15-18-32(25)21-33(26,32)20-19-30(24,31)8/h23-27H,1,11-21H2,2-10H3/t23-,24-,25+,26+,27+,30-,31+,32-,33+/m1/s1
• InChIKey: VPXGEROVEYWYJI-CQFJJOBKSA-N
• XLogP: 9.46
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.81
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane (CID 101297746) is (1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane.

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

The canonical SMILES for (1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane 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)CC[C@@]45C[C@@]35CC[C@]12C.

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

The InChIKey is VPXGEROVEYWYJI-CQFJJOBKSA-N. The full InChI is InChI=1S/C33H56O/c1-22(2)28(4,5)16-13-23(3)24-14-17-31(9)26-12-11-25-29(6,7)27(34-10)15-18-32(25)21-33(26,32)20-19-30(24,31)8/h23-27H,1,11-21H2,2-10H3/t23-,24-,25+,26+,27+,30-,31+,32-,33+/m1/s1.

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

(1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane has a molecular weight of 468.81 g/mol, XLogP of 9.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane is sourced from PubChem (CID 101297746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).