(1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione

C39H40O6 — CID 11215594

About (1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione

(1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione (PubChem CID 11215594) has the molecular formula C39H40O6 and a molecular weight of 604.74 g/mol. Its IUPAC name is (1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione.

Molecular Properties

• Compound Name: (1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione
• PubChem CID: 11215594
• Molecular Formula: C39H40O6
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.28
• IUPAC Name: (1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione
• SMILES: CC1=C[C@H]2[C@]3(O)[C@@H](C=C(COC(c4ccccc4)(c4ccccc4)c4ccccc4)C[C@]2(O)C1=O)[C@@H]1C(=O)[C@@](O)([C@H]3C)C1(C)C
• InChI: InChI=1S/C39H40O6/c1-24-20-31-36(42,33(24)40)22-26(21-30-32-34(41)39(44,35(32,3)4)25(2)37(30,31)43)23-45-38(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-21,25,30-32,42-44H,22-23H2,1-4H3/t25-,30-,31+,32+,36+,37+,39-/m0/s1
• InChIKey: ZEANKVJEGRRRGY-ILUJKLDVSA-N
• XLogP: 5.15
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
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 (1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione?

The IUPAC name of (1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione (CID 11215594) is (1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione.

What is the SMILES notation for (1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione?

The canonical SMILES for (1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione is CC1=C[C@H]2[C@]3(O)[C@@H](C=C(COC(c4ccccc4)(c4ccccc4)c4ccccc4)C[C@]2(O)C1=O)[C@@H]1C(=O)[C@@](O)([C@H]3C)C1(C)C.

What is the InChIKey of (1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione?

The InChIKey is ZEANKVJEGRRRGY-ILUJKLDVSA-N. The full InChI is InChI=1S/C39H40O6/c1-24-20-31-36(42,33(24)40)22-26(21-30-32-34(41)39(44,35(32,3)4)25(2)37(30,31)43)23-45-38(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-21,25,30-32,42-44H,22-23H2,1-4H3/t25-,30-,31+,32+,36+,37+,39-/m0/s1.

What are the key properties of (1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione?

(1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione has a molecular weight of 604.74 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,10S,11S,12S,13R)-6,11,13-trihydroxy-8,12,15,15-tetramethyl-4-(trityloxymethyl)tetracyclo[11.1.1.02,11.06,10]pentadeca-3,8-diene-7,14-dione is sourced from PubChem (CID 11215594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).