[(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate

C30H43NO8S — CID 59898308

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

[(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate (PubChem CID 59898308) has the molecular formula C30H43NO8S and a molecular weight of 577.74 g/mol. Its IUPAC name is [(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

• Compound Name: [(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate
• PubChem CID: 59898308
• Molecular Formula: C30H43NO8S
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.27
• IUPAC Name: [(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate
• SMILES: CNC(c1cccs1)C(O)C(=O)OC1CC2(O)C(C)C3C4(O)COC4CC(O)[C@@]3(C)C(=O)[C@H](C)C(=C1C)C2(C)C
• InChI: InChI=1S/C30H43NO8S/c1-14-17(39-26(35)23(33)22(31-7)18-9-8-10-40-18)12-30(37)16(3)24-28(6,19(32)11-20-29(24,36)13-38-20)25(34)15(2)21(14)27(30,4)5/h8-10,15-17,19-20,22-24,31-33,36-37H,11-13H2,1-7H3/t15-,16?,17?,19?,20?,22?,23?,24?,28-,29?,30?/m1/s1
• InChIKey: ZKAOBLSXNUYRLJ-QOCYRVHOSA-N
• XLogP: 2.13
• TPSA: 145.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate (CID 59898308) is [(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate.

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

The canonical SMILES for [(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate is CNC(c1cccs1)C(O)C(=O)OC1CC2(O)C(C)C3C4(O)COC4CC(O)[C@@]3(C)C(=O)[C@H](C)C(=C1C)C2(C)C.

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

The InChIKey is ZKAOBLSXNUYRLJ-QOCYRVHOSA-N. The full InChI is InChI=1S/C30H43NO8S/c1-14-17(39-26(35)23(33)22(31-7)18-9-8-10-40-18)12-30(37)16(3)24-28(6,19(32)11-20-29(24,36)13-38-20)25(34)15(2)21(14)27(30,4)5/h8-10,15-17,19-20,22-24,31-33,36-37H,11-13H2,1-7H3/t15-,16?,17?,19?,20?,22?,23?,24?,28-,29?,30?/m1/s1.

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

[(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 577.74 g/mol, XLogP of 2.13, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 59898308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).