[(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate

C30H38O11 — CID 162843676

About [(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate

[(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate (PubChem CID 162843676) has the molecular formula C30H38O11 and a molecular weight of 574.62 g/mol. Its IUPAC name is [(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate
• PubChem CID: 162843676
• Molecular Formula: C30H38O11
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.24
• IUPAC Name: [(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-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]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@H](OC(C)=O)C(=O)[C@@H]13
• InChI: InChI=1S/C30H38O11/c1-13(31)40-21-10-20(35)30-12-39-26(37)28(21,4)18(30)9-19(34)29(5)23-17(33)8-16(15-6-7-38-11-15)27(23,3)25(41-14(2)32)22(36)24(29)30/h6-7,11,16,18-21,23-26,34-35,37H,8-10,12H2,1-5H3/t16-,18-,19-,20+,21-,23+,24-,25+,26-,27-,28+,29+,30+/m0/s1
• InChIKey: GEHGAWHOBGXBGC-YWUVVCDGSA-N
• XLogP: 1.51
• TPSA: 169.80 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	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate?

The IUPAC name of [(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate (CID 162843676) is [(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate.

What is the SMILES notation for [(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate?

The canonical SMILES for [(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-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]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@H](OC(C)=O)C(=O)[C@@H]13.

What is the InChIKey of [(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate?

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

What are the key properties of [(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate?

[(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate has a molecular weight of 574.62 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate is sourced from PubChem (CID 162843676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).