[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate

C26H40O5 — CID 99568135

IUPAC[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3OC(C)(C)O[C@]32C(C)=O)C1
InChIInChI=1S/C26H40O5/c1-15(27)26-22(30-23(3,4)31-26)14-21-19-8-7-17-13-18(29-16(2)28)9-11-24(17,5)20(19)10-12-25(21,26)6/h17-22H,7-14H2,1-6H3/t17-,18-,19+,20-,21-,22+,24-,25-,26+/m0/s1
InChIKeyUHBMRCJLSUUKRV-OMVZSZLZSA-N
MW432.60 g/mol
LogP5.05
Rot. Bonds2

About [(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate

[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate (PubChem CID 99568135) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is [(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
PubChem CID99568135
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3OC(C)(C)O[C@]32C(C)=O)C1
InChIInChI=1S/C26H40O5/c1-15(27)26-22(30-23(3,4)31-26)14-21-19-8-7-17-13-18(29-16(2)28)9-11-24(17,5)20(19)10-12-25(21,26)6/h17-22H,7-14H2,1-6H3/t17-,18-,19+,20-,21-,22+,24-,25-,26+/m0/s1
InChIKeyUHBMRCJLSUUKRV-OMVZSZLZSA-N
XLogP5.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate with MolForge

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Related Compounds

[(1S,2R,4S,8R,9R,12R,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 124900105
[(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate
CID 124902653
1-[(1R,2S,4S,6R,7S,10S,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
CID 99567320
1-[(1S,2R,4R,6R,7S,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
CID 124746654
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154127885
(10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]-3-yl) acetate
CID 3613431
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[(1S)-1-sulfooxyethyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10253644
[(3R,5S,8R,9R,10S,13R,14R,17R)-17-acetyloxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031098
[(3R,5S,8S,9R,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124767862
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate?
The IUPAC name of [(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate (CID 99568135) is [(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate.
What is the SMILES notation for [(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate?
The canonical SMILES for [(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3OC(C)(C)O[C@]32C(C)=O)C1.
What is the InChIKey of [(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate?
The InChIKey is UHBMRCJLSUUKRV-OMVZSZLZSA-N. The full InChI is InChI=1S/C26H40O5/c1-15(27)26-22(30-23(3,4)31-26)14-21-19-8-7-17-13-18(29-16(2)28)9-11-24(17,5)20(19)10-12-25(21,26)6/h17-22H,7-14H2,1-6H3/t17-,18-,19+,20-,21-,22+,24-,25-,26+/m0/s1.
What are the key properties of [(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate?
[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate has a molecular weight of 432.60 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate is sourced from PubChem (CID 99568135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).