[(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate

C30H38O9 — CID 162947986

About [(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate

[(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate (PubChem CID 162947986) has the molecular formula C30H38O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is [(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate
• PubChem CID: 162947986
• Molecular Formula: C30H38O9
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.25
• IUPAC Name: [(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H](C)[C@@]32C)[C@@]23COC(=O)C[C@H]2OC(C)(C)[C@H]13
• InChI: InChI=1S/C30H38O9/c1-15-25(34)38-24(17-9-11-35-13-17)27(5)10-8-18-28(6,29(15,27)7)23(33)21(37-16(2)31)22-26(3,4)39-19-12-20(32)36-14-30(18,19)22/h9,11,13,15,18-19,21-22,24H,8,10,12,14H2,1-7H3/t15-,18-,19-,21-,22+,24-,27-,28+,29+,30+/m1/s1
• InChIKey: FSKJPUQWULKKGE-FDNGNFJDSA-N
• XLogP: 4.18
• TPSA: 118.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate?

The IUPAC name of [(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate (CID 162947986) is [(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate.

What is the SMILES notation for [(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate?

The canonical SMILES for [(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H](C)[C@@]32C)[C@@]23COC(=O)C[C@H]2OC(C)(C)[C@H]13.

What is the InChIKey of [(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate?

The InChIKey is FSKJPUQWULKKGE-FDNGNFJDSA-N. The full InChI is InChI=1S/C30H38O9/c1-15-25(34)38-24(17-9-11-35-13-17)27(5)10-8-18-28(6,29(15,27)7)23(33)21(37-16(2)31)22-26(3,4)39-19-12-20(32)36-14-30(18,19)22/h9,11,13,15,18-19,21-22,24H,8,10,12,14H2,1-7H3/t15-,18-,19-,21-,22+,24-,27-,28+,29+,30+/m1/s1.

What are the key properties of [(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate?

[(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate has a molecular weight of 542.63 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate is sourced from PubChem (CID 162947986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).