3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol

C32H52O8Si — CID 11714098

IUPAC3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol
SMILESCO[C@@H]1CC[C@@H]2O[C@@]3(C)[C@H](C[C@H]2O1)O[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCO)O[C@H]1[C@@H]3OCc1ccccc1
InChIInChI=1S/C32H52O8Si/c1-31(2,3)41(6,7)40-25-18-26-29(38-22(25)14-11-17-33)30(35-20-21-12-9-8-10-13-21)32(4)27(36-26)19-24-23(39-32)15-16-28(34-5)37-24/h8-10,12-13,22-30,33H,11,14-20H2,1-7H3/t22-,23+,24-,25+,26-,27+,28+,29-,30+,32+/m1/s1
InChIKeyWNDRRFWQDNJADE-FMEPZFAVSA-N
MW592.85 g/mol
LogP5.36
Rot. Bonds9

About 3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol

3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol (PubChem CID 11714098) has the molecular formula C32H52O8Si and a molecular weight of 592.85 g/mol. Its IUPAC name is 3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol
PubChem CID11714098
Molecular FormulaC32H52O8Si
Molecular Weight592.85 g/mol
Exact Mass592.34
IUPAC Name3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol
SMILESCO[C@@H]1CC[C@@H]2O[C@@]3(C)[C@H](C[C@H]2O1)O[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCO)O[C@H]1[C@@H]3OCc1ccccc1
InChIInChI=1S/C32H52O8Si/c1-31(2,3)41(6,7)40-25-18-26-29(38-22(25)14-11-17-33)30(35-20-21-12-9-8-10-13-21)32(4)27(36-26)19-24-23(39-32)15-16-28(34-5)37-24/h8-10,12-13,22-30,33H,11,14-20H2,1-7H3/t22-,23+,24-,25+,26-,27+,28+,29-,30+,32+/m1/s1
InChIKeyWNDRRFWQDNJADE-FMEPZFAVSA-N
XLogP5.36
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.85
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol?
The IUPAC name of 3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol (CID 11714098) is 3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol.
What is the SMILES notation for 3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol?
The canonical SMILES for 3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol is CO[C@@H]1CC[C@@H]2O[C@@]3(C)[C@H](C[C@H]2O1)O[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCO)O[C@H]1[C@@H]3OCc1ccccc1.
What is the InChIKey of 3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol?
The InChIKey is WNDRRFWQDNJADE-FMEPZFAVSA-N. The full InChI is InChI=1S/C32H52O8Si/c1-31(2,3)41(6,7)40-25-18-26-29(38-22(25)14-11-17-33)30(35-20-21-12-9-8-10-13-21)32(4)27(36-26)19-24-23(39-32)15-16-28(34-5)37-24/h8-10,12-13,22-30,33H,11,14-20H2,1-7H3/t22-,23+,24-,25+,26-,27+,28+,29-,30+,32+/m1/s1.
What are the key properties of 3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol?
3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol has a molecular weight of 592.85 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,5S,6R,8R,9S,10S,12S,15S,17R)-5-[tert-butyl(dimethyl)silyl]oxy-15-methoxy-10-methyl-9-phenylmethoxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]propan-1-ol is sourced from PubChem (CID 11714098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).