(1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium

C27H44O5Y — CID 59847076

IUPAC(1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium
SMILESCOCC(C)CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1O.[Y]
InChIInChI=1S/C27H44O5.Y/c1-16(15-31-4)7-12-27(30)24(29)23-22(32-27)14-21-19-6-5-17-13-18(28)8-10-25(17,2)20(19)9-11-26(21,23)3;/h5,16,18-24,28-30H,6-15H2,1-4H3;/t16?,18-,19+,20-,21-,22-,23+,24-,25-,26-,27?;/m0./s1
InChIKeyBAFVUAKLHYUYQX-XVNFBRBTSA-N
MW537.55 g/mol
LogP4.04
Rot. Bonds5

About (1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium

(1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium (PubChem CID 59847076) has the molecular formula C27H44O5Y and a molecular weight of 537.55 g/mol. Its IUPAC name is (1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium.

Molecular Properties

Compound Name(1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium
PubChem CID59847076
Molecular FormulaC27H44O5Y
Molecular Weight537.55 g/mol
Exact Mass537.22
IUPAC Name(1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium
SMILESCOCC(C)CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1O.[Y]
InChIInChI=1S/C27H44O5.Y/c1-16(15-31-4)7-12-27(30)24(29)23-22(32-27)14-21-19-6-5-17-13-18(28)8-10-25(17,2)20(19)9-11-26(21,23)3;/h5,16,18-24,28-30H,6-15H2,1-4H3;/t16?,18-,19+,20-,21-,22-,23+,24-,25-,26-,27?;/m0./s1
InChIKeyBAFVUAKLHYUYQX-XVNFBRBTSA-N
XLogP4.04
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,16-diol
CID 165155338
2-(hydroxymethyl)-6-[4-[6-hydroxy-7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
CID 73199171
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
CID 132523236
(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 132514615
(1S,2S,5'R,6R,7S,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7,16-diol
CID 71216920
(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-(4-amino-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 67840175
[(9S,13R)-6-(4-acetamido-3-methylbutyl)-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate
CID 10128495
(2R,3R,4R,5R,6S)-2-[(2R)-4-[(1S,2R,4R,6R,7S,8R,9S,12R,13R,16S)-16-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol
CID 163027912
(1R,4R,6S,8S,13S,16S)-9,13-dimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-ol
CID 144566736
(2S,3R,4S,5S,6R)-2-[[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163028309
(3R,4S,6R)-6-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,8R,9S,12S,13R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol
CID 118014830
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2R,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163019174

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium?
The IUPAC name of (1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium (CID 59847076) is (1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium.
What is the SMILES notation for (1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium?
The canonical SMILES for (1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium is COCC(C)CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1O.[Y].
What is the InChIKey of (1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium?
The InChIKey is BAFVUAKLHYUYQX-XVNFBRBTSA-N. The full InChI is InChI=1S/C27H44O5.Y/c1-16(15-31-4)7-12-27(30)24(29)23-22(32-27)14-21-19-6-5-17-13-18(28)8-10-25(17,2)20(19)9-11-26(21,23)3;/h5,16,18-24,28-30H,6-15H2,1-4H3;/t16?,18-,19+,20-,21-,22-,23+,24-,25-,26-,27?;/m0./s1.
What are the key properties of (1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium?
(1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium has a molecular weight of 537.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7S,8S,9S,12S,13R,16S)-6-(4-methoxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,7,16-triol;yttrium is sourced from PubChem (CID 59847076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).