[(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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate

C38H45NO8 — CID 59958283

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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate (PubChem CID 59958283) has the molecular formula C38H45NO8 and a molecular weight of 643.78 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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
• PubChem CID: 59958283
• Molecular Formula: C38H45NO8
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.31
• 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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
• SMILES: CC1=C2C(O)C(=O)[C@@]3(C)C([C@H](C)C(O)(CC1OC(=O)[C@@H]1OC(c4ccccc4)=NC1c1ccccc1)C2(C)C)C1(O)COC1C[C@@H]3C
• InChI: InChI=1S/C38H45NO8/c1-20-17-26-37(43,19-45-26)31-22(3)38(44)18-25(21(2)27(35(38,4)5)29(40)32(41)36(20,31)6)46-34(42)30-28(23-13-9-7-10-14-23)39-33(47-30)24-15-11-8-12-16-24/h7-16,20,22,25-26,28-31,40,43-44H,17-19H2,1-6H3/t20-,22-,25?,26?,28?,29?,30+,31?,36+,37?,38?/m0/s1
• InChIKey: ZYAIJQGWMXCLLT-TWIHFTHRSA-N
• XLogP: 4.33
• TPSA: 134.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate (CID 59958283) 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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate is CC1=C2C(O)C(=O)[C@@]3(C)C([C@H](C)C(O)(CC1OC(=O)[C@@H]1OC(c4ccccc4)=NC1c1ccccc1)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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?

The InChIKey is ZYAIJQGWMXCLLT-TWIHFTHRSA-N. The full InChI is InChI=1S/C38H45NO8/c1-20-17-26-37(43,19-45-26)31-22(3)38(44)18-25(21(2)27(35(38,4)5)29(40)32(41)36(20,31)6)46-34(42)30-28(23-13-9-7-10-14-23)39-33(47-30)24-15-11-8-12-16-24/h7-16,20,22,25-26,28-31,40,43-44H,17-19H2,1-6H3/t20-,22-,25?,26?,28?,29?,30+,31?,36+,37?,38?/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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate has a molecular weight of 643.78 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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] (5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 59958283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).