[(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate

C41H44O6 — CID 91307279

About [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate

[(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate (PubChem CID 91307279) has the molecular formula C41H44O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate.

Molecular Properties

• Compound Name: [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate
• PubChem CID: 91307279
• Molecular Formula: C41H44O6
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.31
• IUPAC Name: [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate
• SMILES: CC(=O)O[C@@]12C[C@@H](C)[C@]3(O)C4=CC(C)C(=O)[C@@]4(O)CC(COC(c4ccccc4)(c4ccccc4)c4ccccc4)=C[C@H]3[C@@H]1C2(C)C
• InChI: InChI=1S/C41H44O6/c1-26-21-34-38(44,36(26)43)24-29(22-33-35-37(4,5)39(35,47-28(3)42)23-27(2)40(33,34)45)25-46-41(30-15-9-6-10-16-30,31-17-11-7-12-18-31)32-19-13-8-14-20-32/h6-22,26-27,33,35,44-45H,23-25H2,1-5H3/t26?,27-,33+,35-,38-,39+,40-/m1/s1
• InChIKey: NODWNTXBLZMMTM-MHKWADIQSA-N
• XLogP: 6.55
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate?

The IUPAC name of [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate (CID 91307279) is [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate.

What is the SMILES notation for [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate?

The canonical SMILES for [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate is CC(=O)O[C@@]12C[C@@H](C)[C@]3(O)C4=CC(C)C(=O)[C@@]4(O)CC(COC(c4ccccc4)(c4ccccc4)c4ccccc4)=C[C@H]3[C@@H]1C2(C)C.

What is the InChIKey of [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate?

The InChIKey is NODWNTXBLZMMTM-MHKWADIQSA-N. The full InChI is InChI=1S/C41H44O6/c1-26-21-34-38(44,36(26)43)24-29(22-33-35-37(4,5)39(35,47-28(3)42)23-27(2)40(33,34)45)25-46-41(30-15-9-6-10-16-30,31-17-11-7-12-18-31)32-19-13-8-14-20-32/h6-22,26-27,33,35,44-45H,23-25H2,1-5H3/t26?,27-,33+,35-,38-,39+,40-/m1/s1.

What are the key properties of [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate?

[(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate has a molecular weight of 632.80 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-2,8-dienyl] acetate is sourced from PubChem (CID 91307279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).