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

C31H44O10 — CID 159951666

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

[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R)-3-(furan-2-yl)-2-hydroxybutanoate (PubChem CID 159951666) has the molecular formula C31H44O10 and a molecular weight of 576.68 g/mol. Its IUPAC name is [(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R)-3-(furan-2-yl)-2-hydroxybutanoate.

Molecular Properties

• Compound Name: [(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R)-3-(furan-2-yl)-2-hydroxybutanoate
• PubChem CID: 159951666
• Molecular Formula: C31H44O10
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.29
• IUPAC Name: [(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R)-3-(furan-2-yl)-2-hydroxybutanoate
• SMILES: COC1CC2OC[C@@]2(O)C2(C)[C@H](C)C3(O)CC(OC(=O)C(O)[C@@H](C)c4ccco4)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C31H44O10/c1-15-19(41-26(35)23(32)16(2)18-10-9-11-39-18)13-30(36)17(3)29(7)28(6,25(34)24(33)22(15)27(30,4)5)20(38-8)12-21-31(29,37)14-40-21/h9-11,16-17,19-21,23-24,32-33,36-37H,12-14H2,1-8H3/t16-,17-,19?,20?,21?,23?,24?,28-,29?,30?,31-/m0/s1
• InChIKey: VTYCOSQVAZWBOQ-RFBSZVHGSA-N
• XLogP: 2.27
• TPSA: 155.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
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 [(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R)-3-(furan-2-yl)-2-hydroxybutanoate?

The IUPAC name of [(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R)-3-(furan-2-yl)-2-hydroxybutanoate (CID 159951666) is [(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R)-3-(furan-2-yl)-2-hydroxybutanoate.

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

The canonical SMILES for [(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R)-3-(furan-2-yl)-2-hydroxybutanoate is COC1CC2OC[C@@]2(O)C2(C)[C@H](C)C3(O)CC(OC(=O)C(O)[C@@H](C)c4ccco4)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C.

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

The InChIKey is VTYCOSQVAZWBOQ-RFBSZVHGSA-N. The full InChI is InChI=1S/C31H44O10/c1-15-19(41-26(35)23(32)16(2)18-10-9-11-39-18)13-30(36)17(3)29(7)28(6,25(34)24(33)22(15)27(30,4)5)20(38-8)12-21-31(29,37)14-40-21/h9-11,16-17,19-21,23-24,32-33,36-37H,12-14H2,1-8H3/t16-,17-,19?,20?,21?,23?,24?,28-,29?,30?,31-/m0/s1.

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

[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R)-3-(furan-2-yl)-2-hydroxybutanoate has a molecular weight of 576.68 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R)-3-(furan-2-yl)-2-hydroxybutanoate is sourced from PubChem (CID 159951666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).