(1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

C33H54O7Si — CID 56600223

IUPAC(1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
SMILESCC(C)C(=O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54O7Si/c1-19(2)23(34)17-28(36)32(7,37)27-12-14-33(40-41(8,9)10)21-15-24(35)22-16-25-26(39-29(3,4)38-25)18-30(22,5)20(21)11-13-31(27,33)6/h15,19-20,22,25-28,36-37H,11-14,16-18H2,1-10H3/t20-,22-,25+,26-,27-,28+,30+,31+,32+,33+/m0/s1
InChIKeyPOFDHLAYLOOHME-TWZSEUFLSA-N
MW590.87 g/mol
LogP5.58
Rot. Bonds7

About (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

(1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one (PubChem CID 56600223) has the molecular formula C33H54O7Si and a molecular weight of 590.87 g/mol. Its IUPAC name is (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one.

Molecular Properties

Compound Name(1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
PubChem CID56600223
Molecular FormulaC33H54O7Si
Molecular Weight590.87 g/mol
Exact Mass590.36
IUPAC Name(1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
SMILESCC(C)C(=O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54O7Si/c1-19(2)23(34)17-28(36)32(7,37)27-12-14-33(40-41(8,9)10)21-15-24(35)22-16-25-26(39-29(3,4)38-25)18-30(22,5)20(21)11-13-31(27,33)6/h15,19-20,22,25-28,36-37H,11-14,16-18H2,1-10H3/t20-,22-,25+,26-,27-,28+,30+,31+,32+,33+/m0/s1
InChIKeyPOFDHLAYLOOHME-TWZSEUFLSA-N
XLogP5.58
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
The IUPAC name of (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one (CID 56600223) is (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one.
What is the SMILES notation for (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
The canonical SMILES for (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one is CC(C)C(=O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
The InChIKey is POFDHLAYLOOHME-TWZSEUFLSA-N. The full InChI is InChI=1S/C33H54O7Si/c1-19(2)23(34)17-28(36)32(7,37)27-12-14-33(40-41(8,9)10)21-15-24(35)22-16-25-26(39-29(3,4)38-25)18-30(22,5)20(21)11-13-31(27,33)6/h15,19-20,22,25-28,36-37H,11-14,16-18H2,1-10H3/t20-,22-,25+,26-,27-,28+,30+,31+,32+,33+/m0/s1.
What are the key properties of (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one?
(1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one has a molecular weight of 590.87 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-oxoheptan-2-yl]-2,6,6,18-tetramethyl-14-trimethylsilyloxy-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one is sourced from PubChem (CID 56600223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).