(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione

C40H54O9Si — CID 102344310

IUPAC(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
SMILESCC[Si](CC)(CC)O[C@]12C[C@]34CC[C@]5(C)C(=O)[C@@H](C)[C@H]([C@@H]6C=C(C)C(=O)O6)[C@@H]5[C@](O)(O3)[C@@H](OCc3ccccc3)C4=CC[C@H]1C(C)(C)OC2=O
InChIInChI=1S/C40H54O9Si/c1-9-50(10-2,11-3)49-39-23-38-20-19-37(8)31(30(25(5)32(37)41)28-21-24(4)34(42)46-28)40(44,48-38)33(45-22-26-15-13-12-14-16-26)27(38)17-18-29(39)36(6,7)47-35(39)43/h12-17,21,25,28-31,33,44H,9-11,18-20,22-23H2,1-8H3/t25-,28-,29-,30+,31-,33-,37-,38-,39+,40-/m0/s1
InChIKeyCBALTTYLELJXRX-WKVQTNQBSA-N
MW706.95 g/mol
LogP6.58
Rot. Bonds9

About (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione

(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione (PubChem CID 102344310) has the molecular formula C40H54O9Si and a molecular weight of 706.95 g/mol. Its IUPAC name is (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione.

Molecular Properties

Compound Name(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
PubChem CID102344310
Molecular FormulaC40H54O9Si
Molecular Weight706.95 g/mol
Exact Mass706.35
IUPAC Name(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione
SMILESCC[Si](CC)(CC)O[C@]12C[C@]34CC[C@]5(C)C(=O)[C@@H](C)[C@H]([C@@H]6C=C(C)C(=O)O6)[C@@H]5[C@](O)(O3)[C@@H](OCc3ccccc3)C4=CC[C@H]1C(C)(C)OC2=O
InChIInChI=1S/C40H54O9Si/c1-9-50(10-2,11-3)49-39-23-38-20-19-37(8)31(30(25(5)32(37)41)28-21-24(4)34(42)46-28)40(44,48-38)33(45-22-26-15-13-12-14-16-26)27(38)17-18-29(39)36(6,7)47-35(39)43/h12-17,21,25,28-31,33,44H,9-11,18-20,22-23H2,1-8H3/t25-,28-,29-,30+,31-,33-,37-,38-,39+,40-/m0/s1
InChIKeyCBALTTYLELJXRX-WKVQTNQBSA-N
XLogP6.58
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.95
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
The IUPAC name of (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione (CID 102344310) is (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione.
What is the SMILES notation for (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
The canonical SMILES for (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione is CC[Si](CC)(CC)O[C@]12C[C@]34CC[C@]5(C)C(=O)[C@@H](C)[C@H]([C@@H]6C=C(C)C(=O)O6)[C@@H]5[C@](O)(O3)[C@@H](OCc3ccccc3)C4=CC[C@H]1C(C)(C)OC2=O.
What is the InChIKey of (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
The InChIKey is CBALTTYLELJXRX-WKVQTNQBSA-N. The full InChI is InChI=1S/C40H54O9Si/c1-9-50(10-2,11-3)49-39-23-38-20-19-37(8)31(30(25(5)32(37)41)28-21-24(4)34(42)46-28)40(44,48-38)33(45-22-26-15-13-12-14-16-26)27(38)17-18-29(39)36(6,7)47-35(39)43/h12-17,21,25,28-31,33,44H,9-11,18-20,22-23H2,1-8H3/t25-,28-,29-,30+,31-,33-,37-,38-,39+,40-/m0/s1.
What are the key properties of (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione?
(1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione has a molecular weight of 706.95 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,11S,12S,13S,14S,15S,17S)-12-hydroxy-6,6,15,17-tetramethyl-14-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-11-phenylmethoxy-3-triethylsilyloxy-5,20-dioxapentacyclo[10.7.1.01,10.03,7.013,17]icos-9-ene-4,16-dione is sourced from PubChem (CID 102344310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).