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

C28H32O7Se — CID 10076470

IUPACmethyl (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
SMILESCOC(=O)[C@H]1[C@H]2[C@@]3(CC[C@H](OC(C)=O)[C@@]2(C)C(=O)O3)[C@@H]2CC[C@]3([Se]c4ccccc4)C[C@]12C(=O)[C@@H]3C
InChIInChI=1S/C28H32O7Se/c1-15-22(30)27-14-26(15,36-17-8-6-5-7-9-17)12-10-18(27)28-13-11-19(34-16(2)29)25(3,24(32)35-28)21(28)20(27)23(31)33-4/h5-9,15,18-21H,10-14H2,1-4H3/t15-,18+,19-,20+,21+,25+,26-,27+,28+/m0/s1
InChIKeyCSKZKRJLKFCIQZ-RDMGDSNJSA-N
MW559.52 g/mol
LogP2.63
Rot. Bonds4

About 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

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 (PubChem CID 10076470) has the molecular formula C28H32O7Se and a molecular weight of 559.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10076470
Molecular FormulaC28H32O7Se
Molecular Weight559.52 g/mol
Exact Mass560.13
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1[C@H]2[C@@]3(CC[C@H](OC(C)=O)[C@@]2(C)C(=O)O3)[C@@H]2CC[C@]3([Se]c4ccccc4)C[C@]12C(=O)[C@@H]3C
InChIInChI=1S/C28H32O7Se/c1-15-22(30)27-14-26(15,36-17-8-6-5-7-9-17)12-10-18(27)28-13-11-19(34-16(2)29)25(3,24(32)35-28)21(28)20(27)23(31)33-4/h5-9,15,18-21H,10-14H2,1-4H3/t15-,18+,19-,20+,21+,25+,26-,27+,28+/m0/s1
InChIKeyCSKZKRJLKFCIQZ-RDMGDSNJSA-N
XLogP2.63
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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,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,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,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,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,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,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
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
methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 25152496
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1[C@H]2[C@@]3(CC[C@H](OC(C)=O)[C@@]2(C)C(=O)O3)[C@@H]2CC[C@]3([Se]c4ccccc4)C[C@]12C(=O)[C@@H]3C.
What is the InChIKey of 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?
The InChIKey is CSKZKRJLKFCIQZ-RDMGDSNJSA-N. The full InChI is InChI=1S/C28H32O7Se/c1-15-22(30)27-14-26(15,36-17-8-6-5-7-9-17)12-10-18(27)28-13-11-19(34-16(2)29)25(3,24(32)35-28)21(28)20(27)23(31)33-4/h5-9,15,18-21H,10-14H2,1-4H3/t15-,18+,19-,20+,21+,25+,26-,27+,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 559.52 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10076470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).