[(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate

C24H34O8 — CID 102413772

IUPAC[(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2C[C@]3(O)OC[C@@]45[C@@H](O)CC[C@@]6(C)[C@@H](O)[C@H](OC(C)=O)[C@@](C2(C)C)([C@@]43C)[C@@]156
InChIInChI=1S/C24H34O8/c1-11(25)31-16-13-9-22(29)20(6)21(10-30-22)14(27)7-8-19(5)15(28)17(32-12(2)26)23(20,18(13,3)4)24(16,19)21/h13-17,27-29H,7-10H2,1-6H3/t13-,14-,15-,16+,17-,19-,20-,21+,22-,23+,24+/m0/s1
InChIKeyNGMFMMAWUVIFEZ-JIOZTJFASA-N
MW450.53 g/mol
LogP1.14
Rot. Bonds2

About [(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate

[(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate (PubChem CID 102413772) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate
PubChem CID102413772
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2C[C@]3(O)OC[C@@]45[C@@H](O)CC[C@@]6(C)[C@@H](O)[C@H](OC(C)=O)[C@@](C2(C)C)([C@@]43C)[C@@]156
InChIInChI=1S/C24H34O8/c1-11(25)31-16-13-9-22(29)20(6)21(10-30-22)14(27)7-8-19(5)15(28)17(32-12(2)26)23(20,18(13,3)4)24(16,19)21/h13-17,27-29H,7-10H2,1-6H3/t13-,14-,15-,16+,17-,19-,20-,21+,22-,23+,24+/m0/s1
InChIKeyNGMFMMAWUVIFEZ-JIOZTJFASA-N
XLogP1.14
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate with MolForge

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Related Compounds

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[(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate?
The IUPAC name of [(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate (CID 102413772) is [(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate?
The canonical SMILES for [(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H]2C[C@]3(O)OC[C@@]45[C@@H](O)CC[C@@]6(C)[C@@H](O)[C@H](OC(C)=O)[C@@](C2(C)C)([C@@]43C)[C@@]156.
What is the InChIKey of [(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate?
The InChIKey is NGMFMMAWUVIFEZ-JIOZTJFASA-N. The full InChI is InChI=1S/C24H34O8/c1-11(25)31-16-13-9-22(29)20(6)21(10-30-22)14(27)7-8-19(5)15(28)17(32-12(2)26)23(20,18(13,3)4)24(16,19)21/h13-17,27-29H,7-10H2,1-6H3/t13-,14-,15-,16+,17-,19-,20-,21+,22-,23+,24+/m0/s1.
What are the key properties of [(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate?
[(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate has a molecular weight of 450.53 g/mol, XLogP of 1.14, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,6S,9S,10S,13R,14R,15R,16S)-15-acetyloxy-6,10,14-trihydroxy-13,16,17,17-tetramethyl-7-oxahexacyclo[7.6.1.11,4.02,9.02,13.06,16]heptadecan-3-yl] acetate is sourced from PubChem (CID 102413772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).