[(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

C26H34O8 — CID 11408879

IUPAC[(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]2C[C@@H](O)[C@]3(C)[C@H]1c1ccc(=O)oc1
InChIInChI=1S/C26H34O8/c1-12(27)33-22-21(13-4-7-20(31)32-11-13)25(3)19(30)10-17-16(26(25)23(22)34-26)6-5-14-8-15(28)9-18(29)24(14,17)2/h4,7,11,14-19,21-23,28-30H,5-6,8-10H2,1-3H3/t14-,15+,16+,17-,18+,19+,21-,22+,23+,24-,25+,26+/m0/s1
InChIKeyAPVDXKFPJURNRU-RCWUBJPASA-N
MW474.55 g/mol
LogP1.74
Rot. Bonds2

About [(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

[(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate (PubChem CID 11408879) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
PubChem CID11408879
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name[(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]2C[C@@H](O)[C@]3(C)[C@H]1c1ccc(=O)oc1
InChIInChI=1S/C26H34O8/c1-12(27)33-22-21(13-4-7-20(31)32-11-13)25(3)19(30)10-17-16(26(25)23(22)34-26)6-5-14-8-15(28)9-18(29)24(14,17)2/h4,7,11,14-19,21-23,28-30H,5-6,8-10H2,1-3H3/t14-,15+,16+,17-,18+,19+,21-,22+,23+,24-,25+,26+/m0/s1
InChIKeyAPVDXKFPJURNRU-RCWUBJPASA-N
XLogP1.74
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate with MolForge

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Related Compounds

[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 11969542
[9,14-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 73300644
[(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 71726248
4-O-[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 1-O-methyl butanedioate
CID 163037743
[7,11-dimethyl-6-(6-oxopyran-3-yl)-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 73231615
[7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 118872862
[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 121327202
[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 118872828
[(3S,5S,8S,9R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 125040513
[(3R,5R,8R,9S,10R,13R,14S,16R,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 176519934
[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-16-hydroxy-14-[methoxycarbonyl(methyl)amino]-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 118872970
[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-14-piperazin-1-yl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 118872969

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The IUPAC name of [(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate (CID 11408879) is [(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate.
What is the SMILES notation for [(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The canonical SMILES for [(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate is CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]2C[C@@H](O)[C@]3(C)[C@H]1c1ccc(=O)oc1.
What is the InChIKey of [(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The InChIKey is APVDXKFPJURNRU-RCWUBJPASA-N. The full InChI is InChI=1S/C26H34O8/c1-12(27)33-22-21(13-4-7-20(31)32-11-13)25(3)19(30)10-17-16(26(25)23(22)34-26)6-5-14-8-15(28)9-18(29)24(14,17)2/h4,7,11,14-19,21-23,28-30H,5-6,8-10H2,1-3H3/t14-,15+,16+,17-,18+,19+,21-,22+,23+,24-,25+,26+/m0/s1.
What are the key properties of [(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
[(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate has a molecular weight of 474.55 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R,6R,7S,8R,10S,11S,12R,14R,16S)-8,12,14-trihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate is sourced from PubChem (CID 11408879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).