(1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C23H36O6 — CID 59040416

About (1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

(1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 59040416) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is (1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

• Compound Name: (1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• PubChem CID: 59040416
• Molecular Formula: C23H36O6
• Molecular Weight: 408.54 g/mol
• Exact Mass: 408.25
• IUPAC Name: (1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• SMILES: CO[C@H]1C[C@@]2(O)C(C)C3[C@]4(O)CO[C@@H]4C[C@H](C)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
• InChI: InChI=1S/C23H36O6/c1-11-8-15-22(26,10-29-15)18-13(3)23(27)9-14(28-7)12(2)16(20(23,4)5)17(24)19(25)21(11,18)6/h11,13-15,17-18,24,26-27H,8-10H2,1-7H3/t11-,13?,14-,15+,17+,18?,21+,22-,23+/m0/s1
• InChIKey: YZKSCVMDXPNZIC-DMLRKTEGSA-N
• XLogP: 1.85
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.54
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The IUPAC name of (1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 59040416) is (1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

What is the SMILES notation for (1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The canonical SMILES for (1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CO[C@H]1C[C@@]2(O)C(C)C3[C@]4(O)CO[C@@H]4C[C@H](C)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C.

What is the InChIKey of (1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The InChIKey is YZKSCVMDXPNZIC-DMLRKTEGSA-N. The full InChI is InChI=1S/C23H36O6/c1-11-8-15-22(26,10-29-15)18-13(3)23(27)9-14(28-7)12(2)16(20(23,4)5)17(24)19(25)21(11,18)6/h11,13-15,17-18,24,26-27H,8-10H2,1-7H3/t11-,13?,14-,15+,17+,18?,21+,22-,23+/m0/s1.

What are the key properties of (1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

(1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 408.54 g/mol, XLogP of 1.85, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,7R,9S,10R,12R,15S)-1,4,12-trihydroxy-15-methoxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 59040416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).