methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

C24H31FO8 — CID 134845238

IUPACmethyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C3(C)C(=O)O[C@]2(CC[C@@H]3OC(C)=O)C2CC[C@]3(OC(C)=O)C[C@@]21C[C@@]3(C)F
InChIInChI=1S/C24H31FO8/c1-12(26)31-15-7-9-24-14-6-8-23(32-13(2)27)11-22(14,10-20(23,3)25)16(18(28)30-5)17(24)21(15,4)19(29)33-24/h14-17H,6-11H2,1-5H3/t14?,15-,16+,17+,20+,21?,22-,23-,24+/m0/s1
InChIKeyRMVYRFBUSMBZRD-LZCPMXLMSA-N
MW466.50 g/mol
LogP2.65
Rot. Bonds3

About methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (PubChem CID 134845238) has the molecular formula C24H31FO8 and a molecular weight of 466.50 g/mol. Its IUPAC name is methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
PubChem CID134845238
Molecular FormulaC24H31FO8
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Namemethyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C3(C)C(=O)O[C@]2(CC[C@@H]3OC(C)=O)C2CC[C@]3(OC(C)=O)C[C@@]21C[C@@]3(C)F
InChIInChI=1S/C24H31FO8/c1-12(26)31-15-7-9-24-14-6-8-23(32-13(2)27)11-22(14,10-20(23,3)25)16(18(28)30-5)17(24)21(15,4)19(29)33-24/h14-17H,6-11H2,1-5H3/t14?,15-,16+,17+,20+,21?,22-,23-,24+/m0/s1
InChIKeyRMVYRFBUSMBZRD-LZCPMXLMSA-N
XLogP2.65
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate with MolForge

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Related Compounds

methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate
CID 10554471
methyl (1R,5S,8S,9S,11R,12R)-5-acetyloxy-11-methyl-6-methylidene-12-methylsulfonyloxy-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 10767139
methyl (1R,5S,8S,9S,11R,12S)-5-acetyloxy-11-methyl-6-methylidene-12-methylsulfonyloxy-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 10552805
methyl (1R,2R,5S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-5,12-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 91747015
methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 23234423
methyl (1R,2R,5S,6S,8R,9S,10R,11S,12S)-12-acetyloxy-6,11-dimethyl-7,16-dioxo-5-phenylselanyl-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 10076470
methyl (1R,4R,5R,8R,12S)-11-methyl-6-methylidene-16-oxo-4,12-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 24883949
methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 11650217
methyl (1R,5R,8R,9S,12R,13R)-11-methyl-6-methylidene-16-oxo-12,13-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 6431400
methyl (1R,2R,5S,6S,8S,9S,10R,11S,12S)-12-acetyloxy-6-chloro-5,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 23252724
2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate
CID 169440948
methyl (1R,2R,5R,7S,8R,9S,10R,11S,12S)-7-fluoro-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 163015306

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The IUPAC name of methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (CID 134845238) is methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.
What is the SMILES notation for methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The canonical SMILES for methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is COC(=O)[C@H]1[C@@H]2C3(C)C(=O)O[C@]2(CC[C@@H]3OC(C)=O)C2CC[C@]3(OC(C)=O)C[C@@]21C[C@@]3(C)F.
What is the InChIKey of methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The InChIKey is RMVYRFBUSMBZRD-LZCPMXLMSA-N. The full InChI is InChI=1S/C24H31FO8/c1-12(26)31-15-7-9-24-14-6-8-23(32-13(2)27)11-22(14,10-20(23,3)25)16(18(28)30-5)17(24)21(15,4)19(29)33-24/h14-17H,6-11H2,1-5H3/t14?,15-,16+,17+,20+,21?,22-,23-,24+/m0/s1.
What are the key properties of methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate has a molecular weight of 466.50 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is sourced from PubChem (CID 134845238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).