(1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol

C32H42O8 — CID 44562849

IUPAC(1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol
SMILESC[C@@]12CC[C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O[C@H]1C[C@H]1O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C32H42O8/c1-32-13-12-24-26(14-23(34)29(17-33)37-24)39-31(32)16-27-28(40-32)15-25(36-19-22-10-6-3-7-11-22)30(38-27)20-35-18-21-8-4-2-5-9-21/h2-11,23-31,33-34H,12-20H2,1H3/t23-,24-,25+,26+,27+,28-,29+,30-,31-,32+/m0/s1
InChIKeyVLNBZMHGZQGBCZ-LTAGUNENSA-N
MW554.68 g/mol
LogP3.55
Rot. Bonds8

About (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol

(1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol (PubChem CID 44562849) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol.

Molecular Properties

Compound Name(1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol
PubChem CID44562849
Molecular FormulaC32H42O8
Molecular Weight554.68 g/mol
Exact Mass554.29
IUPAC Name(1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol
SMILESC[C@@]12CC[C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O[C@H]1C[C@H]1O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C32H42O8/c1-32-13-12-24-26(14-23(34)29(17-33)37-24)39-31(32)16-27-28(40-32)15-25(36-19-22-10-6-3-7-11-22)30(38-27)20-35-18-21-8-4-2-5-9-21/h2-11,23-31,33-34H,12-20H2,1H3/t23-,24-,25+,26+,27+,28-,29+,30-,31-,32+/m0/s1
InChIKeyVLNBZMHGZQGBCZ-LTAGUNENSA-N
XLogP3.55
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol?
The IUPAC name of (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol (CID 44562849) is (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol.
What is the SMILES notation for (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol?
The canonical SMILES for (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol is C[C@@]12CC[C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O[C@H]1C[C@H]1O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol?
The InChIKey is VLNBZMHGZQGBCZ-LTAGUNENSA-N. The full InChI is InChI=1S/C32H42O8/c1-32-13-12-24-26(14-23(34)29(17-33)37-24)39-31(32)16-27-28(40-32)15-25(36-19-22-10-6-3-7-11-22)30(38-27)20-35-18-21-8-4-2-5-9-21/h2-11,23-31,33-34H,12-20H2,1H3/t23-,24-,25+,26+,27+,28-,29+,30-,31-,32+/m0/s1.
What are the key properties of (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol?
(1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol has a molecular weight of 554.68 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(phenylmethoxymethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol is sourced from PubChem (CID 44562849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).