[(1R,2S,7S,8R,9R,10R,11R,12S,16R,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 162865850

IUPAC[(1R,2S,7S,8R,9R,10R,11R,12S,16R,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
SMILESCC(=O)O[C@@H]1[C@@]2(O)[C@@H](OC(C)=O)C3(C)C[C@@]2(O)[C@]2(COC(=O)C[C@@H]32)[C@@]2(O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@H](CC(=O)O[C@H]3c3ccoc3)[C@@]12O
InChIInChI=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
InChIKeyFLRDRVHXKFQNNT-FJNDTXHTSA-N
MW720.68 g/mol
LogP-0.46
Rot. Bonds5

About [(1R,2S,7S,8R,9R,10R,11R,12S,16R,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,12S,16R,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 162865850) 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,12S,16R,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,12S,16R,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 CID162865850
Molecular FormulaC34H40O17
Molecular Weight720.68 g/mol
Exact Mass720.23
IUPAC Name[(1R,2S,7S,8R,9R,10R,11R,12S,16R,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
SMILESCC(=O)O[C@@H]1[C@@]2(O)[C@@H](OC(C)=O)C3(C)C[C@@]2(O)[C@]2(COC(=O)C[C@@H]32)[C@@]2(O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@H](CC(=O)O[C@H]3c3ccoc3)[C@@]12O
InChIInChI=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
InChIKeyFLRDRVHXKFQNNT-FJNDTXHTSA-N
XLogP-0.46
TPSA251.86 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.68
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1R,2S,7S,8R,9R,10R,11R,12S,16R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7S,8R,9R,10R,11R,12S,16R,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,12S,16R,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 162865850) is [(1R,2S,7S,8R,9R,10R,11R,12S,16R,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,12S,16R,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,12S,16R,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@@]2(O)[C@@H](OC(C)=O)C3(C)C[C@@]2(O)[C@]2(COC(=O)C[C@@H]32)[C@@]2(O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@H](CC(=O)O[C@H]3c3ccoc3)[C@@]12O.
What is the InChIKey of [(1R,2S,7S,8R,9R,10R,11R,12S,16R,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-FJNDTXHTSA-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,12S,16R,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,12S,16R,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,12S,16R,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 162865850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).