[(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate

C35H48O8 — CID 59958278

About [(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate

[(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate (PubChem CID 59958278) has the molecular formula C35H48O8 and a molecular weight of 596.76 g/mol. Its IUPAC name is [(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate.

Molecular Properties

• Compound Name: [(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate
• PubChem CID: 59958278
• Molecular Formula: C35H48O8
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.33
• IUPAC Name: [(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate
• SMILES: CC1=C2C(O)C(=O)[C@@]3(C)C([C@H](C)C(O)(CC1OC(=O)[C@@H]1OC(C)(C)CC1c1ccccc1)C2(C)C)C1(O)COC1C[C@@H]3C
• InChI: InChI=1S/C35H48O8/c1-18-14-24-34(39,17-41-24)28-20(3)35(40)16-23(19(2)25(32(35,6)7)26(36)29(37)33(18,28)8)42-30(38)27-22(15-31(4,5)43-27)21-12-10-9-11-13-21/h9-13,18,20,22-24,26-28,36,39-40H,14-17H2,1-8H3/t18-,20-,22?,23?,24?,26?,27+,28?,33+,34?,35?/m0/s1
• InChIKey: PTSBPRIOSOBGTE-GSODYSBYSA-N
• XLogP: 4.10
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate?

The IUPAC name of [(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate (CID 59958278) is [(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate.

What is the SMILES notation for [(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate?

The canonical SMILES for [(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate is CC1=C2C(O)C(=O)[C@@]3(C)C([C@H](C)C(O)(CC1OC(=O)[C@@H]1OC(C)(C)CC1c1ccccc1)C2(C)C)C1(O)COC1C[C@@H]3C.

What is the InChIKey of [(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate?

The InChIKey is PTSBPRIOSOBGTE-GSODYSBYSA-N. The full InChI is InChI=1S/C35H48O8/c1-18-14-24-34(39,17-41-24)28-20(3)35(40)16-23(19(2)25(32(35,6)7)26(36)29(37)33(18,28)8)42-30(38)27-22(15-31(4,5)43-27)21-12-10-9-11-13-21/h9-13,18,20,22-24,26-28,36,39-40H,14-17H2,1-8H3/t18-,20-,22?,23?,24?,26?,27+,28?,33+,34?,35?/m0/s1.

What are the key properties of [(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate?

[(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate has a molecular weight of 596.76 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-5,5-dimethyl-3-phenyloxolane-2-carboxylate is sourced from PubChem (CID 59958278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).