(4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol

C51H74O7SSi — CID 11182050

IUPAC(4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol
SMILESCOC(CC[C@H](C)CCC[C@H](C)C(O)C(C(C(C)C)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1)S(=O)(=O)c1ccccc1)OC
InChIInChI=1S/C51H74O7SSi/c1-39(2)48(50(59(53,54)43-28-16-11-17-29-43)49(52)41(4)25-22-24-40(3)35-36-47(55-8)56-9)46(57-38-42-26-14-10-15-27-42)34-23-37-58-60(51(5,6)7,44-30-18-12-19-31-44)45-32-20-13-21-33-45/h10-21,26-33,39-41,46-50,52H,22-25,34-38H2,1-9H3/t40-,41+,46-,48?,49?,50?/m1/s1
InChIKeySDPLJSSXHDCAIA-JWQCEVKYSA-N
MW859.30 g/mol
LogP10.25
Rot. Bonds26

About (4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol

(4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol (PubChem CID 11182050) has the molecular formula C51H74O7SSi and a molecular weight of 859.30 g/mol. Its IUPAC name is (4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol.

Molecular Properties

Compound Name(4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol
PubChem CID11182050
Molecular FormulaC51H74O7SSi
Molecular Weight859.30 g/mol
Exact Mass858.49
IUPAC Name(4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol
SMILESCOC(CC[C@H](C)CCC[C@H](C)C(O)C(C(C(C)C)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1)S(=O)(=O)c1ccccc1)OC
InChIInChI=1S/C51H74O7SSi/c1-39(2)48(50(59(53,54)43-28-16-11-17-29-43)49(52)41(4)25-22-24-40(3)35-36-47(55-8)56-9)46(57-38-42-26-14-10-15-27-42)34-23-37-58-60(51(5,6)7,44-30-18-12-19-31-44)45-32-20-13-21-33-45/h10-21,26-33,39-41,46-50,52H,22-25,34-38H2,1-9H3/t40-,41+,46-,48?,49?,50?/m1/s1
InChIKeySDPLJSSXHDCAIA-JWQCEVKYSA-N
XLogP10.25
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.30
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol?
The IUPAC name of (4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol (CID 11182050) is (4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol.
What is the SMILES notation for (4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol?
The canonical SMILES for (4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol is COC(CC[C@H](C)CCC[C@H](C)C(O)C(C(C(C)C)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1)S(=O)(=O)c1ccccc1)OC.
What is the InChIKey of (4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol?
The InChIKey is SDPLJSSXHDCAIA-JWQCEVKYSA-N. The full InChI is InChI=1S/C51H74O7SSi/c1-39(2)48(50(59(53,54)43-28-16-11-17-29-43)49(52)41(4)25-22-24-40(3)35-36-47(55-8)56-9)46(57-38-42-26-14-10-15-27-42)34-23-37-58-60(51(5,6)7,44-30-18-12-19-31-44)45-32-20-13-21-33-45/h10-21,26-33,39-41,46-50,52H,22-25,34-38H2,1-9H3/t40-,41+,46-,48?,49?,50?/m1/s1.
What are the key properties of (4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol?
(4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol has a molecular weight of 859.30 g/mol, XLogP of 10.25, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8S,12R)-6-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-15,15-dimethoxy-8,12-dimethyl-4-phenylmethoxy-5-propan-2-ylpentadecan-7-ol is sourced from PubChem (CID 11182050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).