methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate

C26H34O6 — CID 99567936

IUPACmethyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate
SMILESCOC(=O)[C@@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC3=O)C(C)(C)[C@H]4CC[C@]12C
InChIInChI=1S/C26H34O6/c1-13-12-16-23(5,26(21(30)31-7)19(28)14(2)18(27)24(13,26)6)10-8-15-22(3,4)17-9-11-25(15,16)20(29)32-17/h12,15-17,27H,8-11H2,1-7H3/t15-,16+,17+,23-,24-,25-,26-/m1/s1
InChIKeyLGIBRQVYYFOBSF-UPRFKOSRSA-N
MW442.55 g/mol
LogP4.29
Rot. Bonds1

About methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate

methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate (PubChem CID 99567936) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate
PubChem CID99567936
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Namemethyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate
SMILESCOC(=O)[C@@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC3=O)C(C)(C)[C@H]4CC[C@]12C
InChIInChI=1S/C26H34O6/c1-13-12-16-23(5,26(21(30)31-7)19(28)14(2)18(27)24(13,26)6)10-8-15-22(3,4)17-9-11-25(15,16)20(29)32-17/h12,15-17,27H,8-11H2,1-7H3/t15-,16+,17+,23-,24-,25-,26-/m1/s1
InChIKeyLGIBRQVYYFOBSF-UPRFKOSRSA-N
XLogP4.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate 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

methyl (1S,2S,5R,7R,9R,10S,13R,15R)-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,17-trioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
CID 46834284
methyl (3S,5R,8S,9R,10R,13R,14S)-3,17-dihydroxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 162965763
methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate
CID 101252251
methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
CID 38348372
methyl (3S,5S,8S,9S,10R,13R,14R,16R)-3-acetyloxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 38360344
methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 124910047
methyl (3S,5S,8S,9S,14R)-3-acetyloxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 163066978
methyl (3S,5S,8S,9R,10S,13R,14R)-3-acetyloxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 15297586
10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one
CID 162953271
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169
dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate
CID 15338544
methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate
CID 38352933

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate?
The IUPAC name of methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate (CID 99567936) is methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate?
The canonical SMILES for methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate is COC(=O)[C@@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=C[C@@H]1[C@]34CC[C@H](OC3=O)C(C)(C)[C@H]4CC[C@]12C.
What is the InChIKey of methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate?
The InChIKey is LGIBRQVYYFOBSF-UPRFKOSRSA-N. The full InChI is InChI=1S/C26H34O6/c1-13-12-16-23(5,26(21(30)31-7)19(28)14(2)18(27)24(13,26)6)10-8-15-22(3,4)17-9-11-25(15,16)20(29)32-17/h12,15-17,27H,8-11H2,1-7H3/t15-,16+,17+,23-,24-,25-,26-/m1/s1.
What are the key properties of methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate?
methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate has a molecular weight of 442.55 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate is sourced from PubChem (CID 99567936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).