[(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate

C24H34O8 — CID 101318305

IUPAC[(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]23[C@@H]4[C@@H](OC(=O)[C@@H]4CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12)O[C@H]3O
InChIInChI=1S/C24H34O8/c1-11(25)29-16-17-22(3,4)9-6-10-23(17,5)14-8-7-13-15-20(31-19(13)27)32-21(28)24(14,15)18(16)30-12(2)26/h13-18,20-21,28H,6-10H2,1-5H3/t13-,14-,15+,16-,17+,18-,20+,21-,23-,24+/m1/s1
InChIKeyLEPYEAKKNFBXFQ-LHGZOPGQSA-N
MW450.53 g/mol
LogP2.56
Rot. Bonds2

About [(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate

[(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate (PubChem CID 101318305) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate
PubChem CID101318305
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]23[C@@H]4[C@@H](OC(=O)[C@@H]4CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12)O[C@H]3O
InChIInChI=1S/C24H34O8/c1-11(25)29-16-17-22(3,4)9-6-10-23(17,5)14-8-7-13-15-20(31-19(13)27)32-21(28)24(14,15)18(16)30-12(2)26/h13-18,20-21,28H,6-10H2,1-5H3/t13-,14-,15+,16-,17+,18-,20+,21-,23-,24+/m1/s1
InChIKeyLEPYEAKKNFBXFQ-LHGZOPGQSA-N
XLogP2.56
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate?
The IUPAC name of [(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate (CID 101318305) is [(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]23[C@@H]4[C@@H](OC(=O)[C@@H]4CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12)O[C@H]3O.
What is the InChIKey of [(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate?
The InChIKey is LEPYEAKKNFBXFQ-LHGZOPGQSA-N. The full InChI is InChI=1S/C24H34O8/c1-11(25)29-16-17-22(3,4)9-6-10-23(17,5)14-8-7-13-15-20(31-19(13)27)32-21(28)24(14,15)18(16)30-12(2)26/h13-18,20-21,28H,6-10H2,1-5H3/t13-,14-,15+,16-,17+,18-,20+,21-,23-,24+/m1/s1.
What are the key properties of [(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate?
[(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate has a molecular weight of 450.53 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate is sourced from PubChem (CID 101318305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).