[(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] 2-hydroxy-3-(methylamino)butanoate

C27H43NO8 — CID 59086491

About [(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] 2-hydroxy-3-(methylamino)butanoate

[(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] 2-hydroxy-3-(methylamino)butanoate (PubChem CID 59086491) has the molecular formula C27H43NO8 and a molecular weight of 509.64 g/mol. Its IUPAC name is [(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] 2-hydroxy-3-(methylamino)butanoate.

Molecular Properties

• Compound Name: [(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] 2-hydroxy-3-(methylamino)butanoate
• PubChem CID: 59086491
• Molecular Formula: C27H43NO8
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.30
• IUPAC Name: [(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] 2-hydroxy-3-(methylamino)butanoate
• SMILES: CNC(C)C(O)C(=O)OC1CC2(O)C(C)C3C4(O)COC4C[C@H](C)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C
• InChI: InChI=1S/C27H43NO8/c1-12-9-17-26(33,11-35-17)21-14(3)27(34)10-16(36-23(32)19(29)15(4)28-8)13(2)18(24(27,5)6)20(30)22(31)25(12,21)7/h12,14-17,19-21,28-30,33-34H,9-11H2,1-8H3/t12-,14?,15?,16?,17?,19?,20?,21?,25+,26?,27?/m0/s1
• InChIKey: HPCDYKUURWVMQL-MFKJJFIJSA-N
• XLogP: 0.72
• TPSA: 145.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	5
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 [(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] 2-hydroxy-3-(methylamino)butanoate?

The IUPAC name of [(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] 2-hydroxy-3-(methylamino)butanoate (CID 59086491) is [(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] 2-hydroxy-3-(methylamino)butanoate.

What is the SMILES notation for [(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] 2-hydroxy-3-(methylamino)butanoate?

The canonical SMILES for [(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] 2-hydroxy-3-(methylamino)butanoate is CNC(C)C(O)C(=O)OC1CC2(O)C(C)C3C4(O)COC4C[C@H](C)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C.

What is the InChIKey of [(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] 2-hydroxy-3-(methylamino)butanoate?

The InChIKey is HPCDYKUURWVMQL-MFKJJFIJSA-N. The full InChI is InChI=1S/C27H43NO8/c1-12-9-17-26(33,11-35-17)21-14(3)27(34)10-16(36-23(32)19(29)15(4)28-8)13(2)18(24(27,5)6)20(30)22(31)25(12,21)7/h12,14-17,19-21,28-30,33-34H,9-11H2,1-8H3/t12-,14?,15?,16?,17?,19?,20?,21?,25+,26?,27?/m0/s1.

What are the key properties of [(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] 2-hydroxy-3-(methylamino)butanoate?

[(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] 2-hydroxy-3-(methylamino)butanoate has a molecular weight of 509.64 g/mol, XLogP of 0.72, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] 2-hydroxy-3-(methylamino)butanoate is sourced from PubChem (CID 59086491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).