[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate

C36H44O5S2 — CID 11387981

IUPAC[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CCC(Sc4ccccc4)=C4CC(Sc5ccccc5)O[C@H](C[C@@H]12)[C@@]43COC(C)=O
InChIInChI=1S/C36H44O5S2/c1-24(37)39-22-34(3)18-11-19-35(4)30-17-16-29(42-26-12-7-5-8-13-26)28-20-33(43-27-14-9-6-10-15-27)41-32(21-31(34)35)36(28,30)23-40-25(2)38/h5-10,12-15,30-33H,11,16-23H2,1-4H3/t30-,31+,32-,33?,34-,35-,36+/m1/s1
InChIKeyWEFDECAECBZIBM-GEVKMSLDSA-N
MW620.88 g/mol
LogP8.68
Rot. Bonds8

About [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate

[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate (PubChem CID 11387981) has the molecular formula C36H44O5S2 and a molecular weight of 620.88 g/mol. Its IUPAC name is [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate
PubChem CID11387981
Molecular FormulaC36H44O5S2
Molecular Weight620.88 g/mol
Exact Mass620.26
IUPAC Name[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CCC(Sc4ccccc4)=C4CC(Sc5ccccc5)O[C@H](C[C@@H]12)[C@@]43COC(C)=O
InChIInChI=1S/C36H44O5S2/c1-24(37)39-22-34(3)18-11-19-35(4)30-17-16-29(42-26-12-7-5-8-13-26)28-20-33(43-27-14-9-6-10-15-27)41-32(21-31(34)35)36(28,30)23-40-25(2)38/h5-10,12-15,30-33H,11,16-23H2,1-4H3/t30-,31+,32-,33?,34-,35-,36+/m1/s1
InChIKeyWEFDECAECBZIBM-GEVKMSLDSA-N
XLogP8.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.88
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate with MolForge

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Related Compounds

[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate
CID 11166427
[(1R,2R,4S,5S,9R,10R,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162867957
(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
CID 14264136
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574
[(1R,4aR,4bS,7R,10aR)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 14264157
1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate
CID 124936804
[(1R,4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 163036151
2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid
CID 163124934
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 163060576
[(1R,4aS,4bR,7S,9R,10aS)-9-acetyloxy-7-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 162976243
[(1S,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 12042488
[(5S,9R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71578155

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate?
The IUPAC name of [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate (CID 11387981) is [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate?
The canonical SMILES for [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate is CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CCC(Sc4ccccc4)=C4CC(Sc5ccccc5)O[C@H](C[C@@H]12)[C@@]43COC(C)=O.
What is the InChIKey of [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate?
The InChIKey is WEFDECAECBZIBM-GEVKMSLDSA-N. The full InChI is InChI=1S/C36H44O5S2/c1-24(37)39-22-34(3)18-11-19-35(4)30-17-16-29(42-26-12-7-5-8-13-26)28-20-33(43-27-14-9-6-10-15-27)41-32(21-31(34)35)36(28,30)23-40-25(2)38/h5-10,12-15,30-33H,11,16-23H2,1-4H3/t30-,31+,32-,33?,34-,35-,36+/m1/s1.
What are the key properties of [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate?
[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate has a molecular weight of 620.88 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate is sourced from PubChem (CID 11387981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).