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

C33H44O8 — CID 46881331

IUPAC(1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-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](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C33H44O8/c1-33-14-12-25-28(16-24(35)31(19-34)39-25)40-32(33)18-29-30(41-33)17-27(37-21-23-10-6-3-7-11-23)26(38-29)13-15-36-20-22-8-4-2-5-9-22/h2-11,24-32,34-35H,12-21H2,1H3/t24-,25-,26-,27+,28+,29+,30-,31+,32-,33+/m0/s1
InChIKeyBHFICDSSZKJOFA-XEYLFFAPSA-N
MW568.71 g/mol
LogP3.94
Rot. Bonds9

About (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-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-(2-phenylmethoxyethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol (PubChem CID 46881331) has the molecular formula C33H44O8 and a molecular weight of 568.71 g/mol. Its IUPAC name is (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-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-(2-phenylmethoxyethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol
PubChem CID46881331
Molecular FormulaC33H44O8
Molecular Weight568.71 g/mol
Exact Mass568.30
IUPAC Name(1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-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](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C33H44O8/c1-33-14-12-25-28(16-24(35)31(19-34)39-25)40-32(33)18-29-30(41-33)17-27(37-21-23-10-6-3-7-11-23)26(38-29)13-15-36-20-22-8-4-2-5-9-22/h2-11,24-32,34-35H,12-21H2,1H3/t24-,25-,26-,27+,28+,29+,30-,31+,32-,33+/m0/s1
InChIKeyBHFICDSSZKJOFA-XEYLFFAPSA-N
XLogP3.94
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-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-(2-phenylmethoxyethyl)-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-(2-phenylmethoxyethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol (CID 46881331) is (1S,3R,5S,6R,8S,11R,13S,15R,16S,18R)-6-(hydroxymethyl)-11-methyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-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-(2-phenylmethoxyethyl)-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-(2-phenylmethoxyethyl)-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](CCOCc3ccccc3)[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-(2-phenylmethoxyethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol?
The InChIKey is BHFICDSSZKJOFA-XEYLFFAPSA-N. The full InChI is InChI=1S/C33H44O8/c1-33-14-12-25-28(16-24(35)31(19-34)39-25)40-32(33)18-29-30(41-33)17-27(37-21-23-10-6-3-7-11-23)26(38-29)13-15-36-20-22-8-4-2-5-9-22/h2-11,24-32,34-35H,12-21H2,1H3/t24-,25-,26-,27+,28+,29+,30-,31+,32-,33+/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-(2-phenylmethoxyethyl)-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-(2-phenylmethoxyethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol has a molecular weight of 568.71 g/mol, XLogP of 3.94, 9 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-(2-phenylmethoxyethyl)-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-5-ol is sourced from PubChem (CID 46881331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).