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

C33H53NO6Si — CID 56600222

IUPAC(1R,2R,4S,8R,10R,14S,17S,18R)-17-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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)C1=NO[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O[Si](C)(C)C)C4=CC(=O)[C@@H]5C[C@H]6OC(C)(C)O[C@H]6C[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C33H53NO6Si/c1-19(2)23-17-28(39-34-23)32(7,36)27-12-14-33(40-41(8,9)10)21-15-24(35)22-16-25-26(38-29(3,4)37-25)18-30(22,5)20(21)11-13-31(27,33)6/h15,19-20,22,25-28,36H,11-14,16-18H2,1-10H3/t20-,22-,25+,26-,27-,28+,30+,31+,32+,33+/m0/s1
InChIKeyXNHZMDYCHNLVHK-TWZSEUFLSA-N
MW587.87 g/mol
LogP6.40
Rot. Bonds5

About (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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 56600222) has the molecular formula C33H53NO6Si and a molecular weight of 587.87 g/mol. Its IUPAC name is (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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 CID56600222
Molecular FormulaC33H53NO6Si
Molecular Weight587.87 g/mol
Exact Mass587.36
IUPAC Name(1R,2R,4S,8R,10R,14S,17S,18R)-17-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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)C1=NO[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O[Si](C)(C)C)C4=CC(=O)[C@@H]5C[C@H]6OC(C)(C)O[C@H]6C[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C33H53NO6Si/c1-19(2)23-17-28(39-34-23)32(7,36)27-12-14-33(40-41(8,9)10)21-15-24(35)22-16-25-26(38-29(3,4)37-25)18-30(22,5)20(21)11-13-31(27,33)6/h15,19-20,22,25-28,36H,11-14,16-18H2,1-10H3/t20-,22-,25+,26-,27-,28+,30+,31+,32+,33+/m0/s1
InChIKeyXNHZMDYCHNLVHK-TWZSEUFLSA-N
XLogP6.40
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 56.40
H-Bond Donors ≤ 51
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-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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 56600222) is (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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)C1=NO[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O[Si](C)(C)C)C4=CC(=O)[C@@H]5C[C@H]6OC(C)(C)O[C@H]6C[C@]5(C)[C@H]4CC[C@]23C)C1.
What is the InChIKey of (1R,2R,4S,8R,10R,14S,17S,18R)-17-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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 XNHZMDYCHNLVHK-TWZSEUFLSA-N. The full InChI is InChI=1S/C33H53NO6Si/c1-19(2)23-17-28(39-34-23)32(7,36)27-12-14-33(40-41(8,9)10)21-15-24(35)22-16-25-26(38-29(3,4)37-25)18-30(22,5)20(21)11-13-31(27,33)6/h15,19-20,22,25-28,36H,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-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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 587.87 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 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-[(1R)-1-hydroxy-1-[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]ethyl]-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 56600222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).