[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate

C30H38O11 — CID 124761731

About [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate

[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate (PubChem CID 124761731) has the molecular formula C30H38O11 and a molecular weight of 574.62 g/mol. Its IUPAC name is [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
• PubChem CID: 124761731
• Molecular Formula: C30H38O11
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.24
• IUPAC Name: [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321
• InChI: InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20-,21+,23-,24-,25-,26+,27+,28+,29+,30+/m0/s1
• InChIKey: NAHTXVIXCMUDLF-MLQWBCPPSA-N
• XLogP: 1.47
• TPSA: 165.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate?

The IUPAC name of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate (CID 124761731) is [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate.

What is the SMILES notation for [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate?

The canonical SMILES for [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate is CC(=O)O[C@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321.

What is the InChIKey of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate?

The InChIKey is NAHTXVIXCMUDLF-MLQWBCPPSA-N. The full InChI is InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20-,21+,23-,24-,25-,26+,27+,28+,29+,30+/m0/s1.

What are the key properties of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate?

[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate has a molecular weight of 574.62 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate is sourced from PubChem (CID 124761731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).