methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate

C26H34O8 — CID 156581769

IUPACmethyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate
SMILESC=C1[C@@]2(C)C[C@H]3[C@]4(C)[C@H](O)[C@@H]5C[C@@](C)(OC5=O)[C@H]4CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIInChI=1S/C26H34O8/c1-12-21(2)11-15-22(3,26(12,20(31)33-7)19(30)25(6,32)18(21)29)9-8-14-23(4)10-13(17(28)34-23)16(27)24(14,15)5/h13-16,27,32H,1,8-11H2,2-7H3/t13-,14+,15+,16+,21+,22-,23+,24+,25-,26-/m0/s1
InChIKeyFNFYONWPUAUWGV-WJCJGBOZSA-N
MW474.55 g/mol
LogP1.75
Rot. Bonds1

About methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate

methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate (PubChem CID 156581769) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate
PubChem CID156581769
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Namemethyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate
SMILESC=C1[C@@]2(C)C[C@H]3[C@]4(C)[C@H](O)[C@@H]5C[C@@](C)(OC5=O)[C@H]4CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIInChI=1S/C26H34O8/c1-12-21(2)11-15-22(3,26(12,20(31)33-7)19(30)25(6,32)18(21)29)9-8-14-23(4)10-13(17(28)34-23)16(27)24(14,15)5/h13-16,27,32H,1,8-11H2,2-7H3/t13-,14+,15+,16+,21+,22-,23+,24+,25-,26-/m0/s1
InChIKeyFNFYONWPUAUWGV-WJCJGBOZSA-N
XLogP1.75
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate (CID 156581769) is methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate is C=C1[C@@]2(C)C[C@H]3[C@]4(C)[C@H](O)[C@@H]5C[C@@](C)(OC5=O)[C@H]4CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O.
What is the InChIKey of methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate?
The InChIKey is FNFYONWPUAUWGV-WJCJGBOZSA-N. The full InChI is InChI=1S/C26H34O8/c1-12-21(2)11-15-22(3,26(12,20(31)33-7)19(30)25(6,32)18(21)29)9-8-14-23(4)10-13(17(28)34-23)16(27)24(14,15)5/h13-16,27,32H,1,8-11H2,2-7H3/t13-,14+,15+,16+,21+,22-,23+,24+,25-,26-/m0/s1.
What are the key properties of methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate?
methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate has a molecular weight of 474.55 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate is sourced from PubChem (CID 156581769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).