(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione

C30H50O9Si2 — CID 58651556

IUPAC(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
SMILESCC1=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4OC[C@@]4(O)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C)(C)C)C2(C)C
InChIInChI=1S/C30H50O9Si2/c1-16-17(38-40(8,9)10)14-30-24(36-25(33)37-30)22-28(7,23(32)21(31)20(16)27(30,5)6)18(13-19-29(22,34)15-35-19)39-41(11,12)26(2,3)4/h17-19,21-22,24,31,34H,13-15H2,1-12H3/t17-,18-,19+,21+,22-,24-,28+,29-,30+/m0/s1
InChIKeyFXRRBJZPCLRUFT-LPFROGJTSA-N
MW610.89 g/mol
LogP4.72
Rot. Bonds4

About (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione

(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione (PubChem CID 58651556) has the molecular formula C30H50O9Si2 and a molecular weight of 610.89 g/mol. Its IUPAC name is (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione.

Molecular Properties

Compound Name(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
PubChem CID58651556
Molecular FormulaC30H50O9Si2
Molecular Weight610.89 g/mol
Exact Mass610.30
IUPAC Name(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione
SMILESCC1=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4OC[C@@]4(O)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C)(C)C)C2(C)C
InChIInChI=1S/C30H50O9Si2/c1-16-17(38-40(8,9)10)14-30-24(36-25(33)37-30)22-28(7,23(32)21(31)20(16)27(30,5)6)18(13-19-29(22,34)15-35-19)39-41(11,12)26(2,3)4/h17-19,21-22,24,31,34H,13-15H2,1-12H3/t17-,18-,19+,21+,22-,24-,28+,29-,30+/m0/s1
InChIKeyFXRRBJZPCLRUFT-LPFROGJTSA-N
XLogP4.72
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.89
LogP ≤ 54.72
H-Bond Donors ≤ 52
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,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione?
The IUPAC name of (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione (CID 58651556) is (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione.
What is the SMILES notation for (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione?
The canonical SMILES for (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione is CC1=C2[C@@H](O)C(=O)[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4OC[C@@]4(O)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O[Si](C)(C)C)C2(C)C.
What is the InChIKey of (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione?
The InChIKey is FXRRBJZPCLRUFT-LPFROGJTSA-N. The full InChI is InChI=1S/C30H50O9Si2/c1-16-17(38-40(8,9)10)14-30-24(36-25(33)37-30)22-28(7,23(32)21(31)20(16)27(30,5)6)18(13-19-29(22,34)15-35-19)39-41(11,12)26(2,3)4/h17-19,21-22,24,31,34H,13-15H2,1-12H3/t17-,18-,19+,21+,22-,24-,28+,29-,30+/m0/s1.
What are the key properties of (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione?
(1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione has a molecular weight of 610.89 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S,10R,12S,13S,15R,18S)-12-[tert-butyl(dimethyl)silyl]oxy-7,15-dihydroxy-13,17,20,20-tetramethyl-18-trimethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-ene-3,14-dione is sourced from PubChem (CID 58651556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).