methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

C23H32O5 — CID 11811163

IUPACmethyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@@H](OCOC)C1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C23H32O5/c1-13-7-22-8-14(13)5-6-16(22)23-10-15(28-12-26-3)9-21(2,17(24)11-23)19(23)18(22)20(25)27-4/h14-16,18-19H,1,5-12H2,2-4H3/t14-,15-,16-,18-,19-,21+,22+,23-/m1/s1
InChIKeyTXWHMYZYLFDQOR-BCPPSMGHSA-N
MW388.50 g/mol
LogP3.52
Rot. Bonds4

About methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (PubChem CID 11811163) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
PubChem CID11811163
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namemethyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@@H](OCOC)C1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C23H32O5/c1-13-7-22-8-14(13)5-6-16(22)23-10-15(28-12-26-3)9-21(2,17(24)11-23)19(23)18(22)20(25)27-4/h14-16,18-19H,1,5-12H2,2-4H3/t14-,15-,16-,18-,19-,21+,22+,23-/m1/s1
InChIKeyTXWHMYZYLFDQOR-BCPPSMGHSA-N
XLogP3.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The IUPAC name of methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (CID 11811163) is methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The canonical SMILES for methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)(C[C@@H](OCOC)C1)[C@H]2[C@@H]3C(=O)OC.
What is the InChIKey of methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The InChIKey is TXWHMYZYLFDQOR-BCPPSMGHSA-N. The full InChI is InChI=1S/C23H32O5/c1-13-7-22-8-14(13)5-6-16(22)23-10-15(28-12-26-3)9-21(2,17(24)11-23)19(23)18(22)20(25)27-4/h14-16,18-19H,1,5-12H2,2-4H3/t14-,15-,16-,18-,19-,21+,22+,23-/m1/s1.
What are the key properties of methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is sourced from PubChem (CID 11811163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).