[(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate

C33H44O11 — CID 163185322

About [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate

[(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate (PubChem CID 163185322) has the molecular formula C33H44O11 and a molecular weight of 616.70 g/mol. Its IUPAC name is [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
• PubChem CID: 163185322
• Molecular Formula: C33H44O11
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.29
• IUPAC Name: [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
• SMILES: CC[C@@H](C)C(=O)O[C@H]1OC[C@@]23[C@H]4C(=O)C[C@@]5(C)[C@H](c6ccoc6)C[C@H]6O[C@]65[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H](O)[C@H](OC(C)=O)[C@@H]3O
• InChI: InChI=1S/C33H44O11/c1-7-15(2)27(39)43-28-30(5)20-11-21(36)31(6)24(32(20,14-41-28)26(38)23(25(30)37)42-16(3)34)19(35)12-29(4)18(17-8-9-40-13-17)10-22-33(29,31)44-22/h8-9,13,15,18,20-26,28,36-38H,7,10-12,14H2,1-6H3/t15-,18+,20+,21-,22-,23+,24+,25-,26+,28-,29+,30-,31-,32+,33-/m1/s1
• InChIKey: GXRJHIFVOGNSHF-NFVPAXSTSA-N
• XLogP: 2.49
• TPSA: 165.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	2.49
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,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate?

The IUPAC name of [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate (CID 163185322) is [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate.

What is the SMILES notation for [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate?

The canonical SMILES for [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@H]1OC[C@@]23[C@H]4C(=O)C[C@@]5(C)[C@H](c6ccoc6)C[C@H]6O[C@]65[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H](O)[C@H](OC(C)=O)[C@@H]3O.

What is the InChIKey of [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate?

The InChIKey is GXRJHIFVOGNSHF-NFVPAXSTSA-N. The full InChI is InChI=1S/C33H44O11/c1-7-15(2)27(39)43-28-30(5)20-11-21(36)31(6)24(32(20,14-41-28)26(38)23(25(30)37)42-16(3)34)19(35)12-29(4)18(17-8-9-40-13-17)10-22-33(29,31)44-22/h8-9,13,15,18,20-26,28,36-38H,7,10-12,14H2,1-6H3/t15-,18+,20+,21-,22-,23+,24+,25-,26+,28-,29+,30-,31-,32+,33-/m1/s1.

What are the key properties of [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate?

[(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate has a molecular weight of 616.70 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 163185322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).