methyl (1R,2S,5R,8R,9S,10S,11S,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

C23H30O5 — CID 134906104

IUPACmethyl (1R,2S,5R,8R,9S,10S,11S,12S)-12-acetyloxy-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[C@H](OC(C)=O)[C@@](C)(C(=O)C1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C23H30O5/c1-12-9-23-10-14(12)5-6-15(23)22-8-7-17(28-13(2)24)21(3,16(25)11-22)19(22)18(23)20(26)27-4/h14-15,17-19H,1,5-11H2,2-4H3/t14-,15+,17+,18-,19-,21-,22-,23+/m1/s1
InChIKeyRJETVBSQRISBEU-WMRORGPISA-N
MW386.49 g/mol
LogP3.46
Rot. Bonds2

About methyl (1R,2S,5R,8R,9S,10S,11S,12S)-12-acetyloxy-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,11S,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (PubChem CID 134906104) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl (1R,2S,5R,8R,9S,10S,11S,12S)-12-acetyloxy-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,11S,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
PubChem CID134906104
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Namemethyl (1R,2S,5R,8R,9S,10S,11S,12S)-12-acetyloxy-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[C@H](OC(C)=O)[C@@](C)(C(=O)C1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C23H30O5/c1-12-9-23-10-14(12)5-6-15(23)22-8-7-17(28-13(2)24)21(3,16(25)11-22)19(22)18(23)20(26)27-4/h14-15,17-19H,1,5-11H2,2-4H3/t14-,15+,17+,18-,19-,21-,22-,23+/m1/s1
InChIKeyRJETVBSQRISBEU-WMRORGPISA-N
XLogP3.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,5R,8R,9S,10S,11S,12S)-12-acetyloxy-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,11S,12S)-12-acetyloxy-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,11S,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (CID 134906104) is methyl (1R,2S,5R,8R,9S,10S,11S,12S)-12-acetyloxy-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,11S,12S)-12-acetyloxy-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,11S,12S)-12-acetyloxy-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[C@H](OC(C)=O)[C@@](C)(C(=O)C1)[C@H]2[C@@H]3C(=O)OC.
What is the InChIKey of methyl (1R,2S,5R,8R,9S,10S,11S,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The InChIKey is RJETVBSQRISBEU-WMRORGPISA-N. The full InChI is InChI=1S/C23H30O5/c1-12-9-23-10-14(12)5-6-15(23)22-8-7-17(28-13(2)24)21(3,16(25)11-22)19(22)18(23)20(26)27-4/h14-15,17-19H,1,5-11H2,2-4H3/t14-,15+,17+,18-,19-,21-,22-,23+/m1/s1.
What are the key properties of methyl (1R,2S,5R,8R,9S,10S,11S,12S)-12-acetyloxy-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,11S,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.46, 2 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,11S,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is sourced from PubChem (CID 134906104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).