methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate

C26H34O7 — CID 162868049

IUPACmethyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate
SMILESC=C1[C@]2(C)C[C@@H]3[C@](C)(CC=C4C(C)(C)OC(=O)CC[C@]43C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIInChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h9,16,31H,1,10-13H2,2-8H3/t16-,22+,23-,24-,25-,26-/m0/s1
InChIKeyIWYHWTWGKBGNTO-YYLILPFVSA-N
MW458.55 g/mol
LogP3.09
Rot. Bonds1

About methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate

methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate (PubChem CID 162868049) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate
PubChem CID162868049
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Namemethyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate
SMILESC=C1[C@]2(C)C[C@@H]3[C@](C)(CC=C4C(C)(C)OC(=O)CC[C@]43C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIInChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h9,16,31H,1,10-13H2,2-8H3/t16-,22+,23-,24-,25-,26-/m0/s1
InChIKeyIWYHWTWGKBGNTO-YYLILPFVSA-N
XLogP3.09
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-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

3-[(1S,2R,6R,7R,9S,11R)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-prop-1-en-2-yl-6-tricyclo[7.3.1.02,7]tridec-4-enyl]propanoic acid
CID 56602274
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
methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate
CID 170988890
methyl 11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate
CID 162867777
methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate
CID 139585786
methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate
CID 139587711
3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid
CID 170989753
methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate
CID 139587407
methyl (8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthrene-8a-carboxylate
CID 70672414
methyl (8aR)-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
CID 163746614
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-14-oxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 88988450

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate (CID 162868049) is methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate is C=C1[C@]2(C)C[C@@H]3[C@](C)(CC=C4C(C)(C)OC(=O)CC[C@]43C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O.
What is the InChIKey of methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate?
The InChIKey is IWYHWTWGKBGNTO-YYLILPFVSA-N. The full InChI is InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h9,16,31H,1,10-13H2,2-8H3/t16-,22+,23-,24-,25-,26-/m0/s1.
What are the key properties of methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate?
methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate has a molecular weight of 458.55 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate is sourced from PubChem (CID 162868049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).