[(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate

C34H40O17 — CID 177416076

About [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate

[(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate (PubChem CID 177416076) has the molecular formula C34H40O17 and a molecular weight of 720.68 g/mol. Its IUPAC name is [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate
• PubChem CID: 177416076
• Molecular Formula: C34H40O17
• Molecular Weight: 720.68 g/mol
• Exact Mass: 720.23
• IUPAC Name: [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(C)C(CC(=O)O[C@@H]2c2ccoc2)[C@@]2(O)[C@H](OC(C)=O)[C@@]3(O)[C@@H](OC(C)=O)C4(C)C[C@@]3(O)[C@]3(COC(=O)C[C@@H]43)[C@@]12O
• InChI: InChI=1S/C34H40O17/c1-14(35)47-24-25(48-15(2)36)34(44)30-13-46-21(39)9-19(30)28(5)12-31(30,41)33(43,26(28)49-16(3)37)27(50-17(4)38)32(34,42)20-10-22(40)51-23(29(20,24)6)18-7-8-45-11-18/h7-8,11,19-20,23-27,41-44H,9-10,12-13H2,1-6H3/t19-,20?,23+,24-,25+,26-,27-,28?,29+,30+,31+,32+,33-,34-/m0/s1
• InChIKey: FLRDRVHXKFQNNT-PXJDOANHSA-N
• XLogP: -0.46
• TPSA: 251.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.68
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate?

The IUPAC name of [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate (CID 177416076) is [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate.

What is the SMILES notation for [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate?

The canonical SMILES for [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(C)C(CC(=O)O[C@@H]2c2ccoc2)[C@@]2(O)[C@H](OC(C)=O)[C@@]3(O)[C@@H](OC(C)=O)C4(C)C[C@@]3(O)[C@]3(COC(=O)C[C@@H]43)[C@@]12O.

What is the InChIKey of [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate?

The InChIKey is FLRDRVHXKFQNNT-PXJDOANHSA-N. The full InChI is InChI=1S/C34H40O17/c1-14(35)47-24-25(48-15(2)36)34(44)30-13-46-21(39)9-19(30)28(5)12-31(30,41)33(43,26(28)49-16(3)37)27(50-17(4)38)32(34,42)20-10-22(40)51-23(29(20,24)6)18-7-8-45-11-18/h7-8,11,19-20,23-27,41-44H,9-10,12-13H2,1-6H3/t19-,20?,23+,24-,25+,26-,27-,28?,29+,30+,31+,32+,33-,34-/m0/s1.

What are the key properties of [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate?

[(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate has a molecular weight of 720.68 g/mol, XLogP of -0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate is sourced from PubChem (CID 177416076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).