(1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane

C38H46O7S — CID 134936833

IUPAC(1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane
SMILESCCS[C@]12C[C@@H](OCc3ccccc3)[C@H](CCOCc3ccccc3)O[C@@H]1C[C@@H]1O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3CC[C@H]1O2
InChIInChI=1S/C38H46O7S/c1-2-46-38-23-34(40-25-28-14-8-4-9-15-28)31(20-21-39-24-27-12-6-3-7-13-27)43-36(38)22-33-32(45-38)19-18-30-35(42-33)26-41-37(44-30)29-16-10-5-11-17-29/h3-17,30-37H,2,18-26H2,1H3/t30-,31-,32+,33-,34+,35+,36+,37+,38+/m0/s1
InChIKeyNABAFCMKZREBDZ-OQFWSWLCSA-N
MW646.85 g/mol
LogP7.24
Rot. Bonds11

About (1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane

(1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane (PubChem CID 134936833) has the molecular formula C38H46O7S and a molecular weight of 646.85 g/mol. Its IUPAC name is (1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane.

Molecular Properties

Compound Name(1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane
PubChem CID134936833
Molecular FormulaC38H46O7S
Molecular Weight646.85 g/mol
Exact Mass646.30
IUPAC Name(1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane
SMILESCCS[C@]12C[C@@H](OCc3ccccc3)[C@H](CCOCc3ccccc3)O[C@@H]1C[C@@H]1O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3CC[C@H]1O2
InChIInChI=1S/C38H46O7S/c1-2-46-38-23-34(40-25-28-14-8-4-9-15-28)31(20-21-39-24-27-12-6-3-7-13-27)43-36(38)22-33-32(45-38)19-18-30-35(42-33)26-41-37(44-30)29-16-10-5-11-17-29/h3-17,30-37H,2,18-26H2,1H3/t30-,31-,32+,33-,34+,35+,36+,37+,38+/m0/s1
InChIKeyNABAFCMKZREBDZ-OQFWSWLCSA-N
XLogP7.24
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.85
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane?
The IUPAC name of (1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane (CID 134936833) is (1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane.
What is the SMILES notation for (1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane?
The canonical SMILES for (1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane is CCS[C@]12C[C@@H](OCc3ccccc3)[C@H](CCOCc3ccccc3)O[C@@H]1C[C@@H]1O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3CC[C@H]1O2.
What is the InChIKey of (1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane?
The InChIKey is NABAFCMKZREBDZ-OQFWSWLCSA-N. The full InChI is InChI=1S/C38H46O7S/c1-2-46-38-23-34(40-25-28-14-8-4-9-15-28)31(20-21-39-24-27-12-6-3-7-13-27)43-36(38)22-33-32(45-38)19-18-30-35(42-33)26-41-37(44-30)29-16-10-5-11-17-29/h3-17,30-37H,2,18-26H2,1H3/t30-,31-,32+,33-,34+,35+,36+,37+,38+/m0/s1.
What are the key properties of (1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane?
(1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane has a molecular weight of 646.85 g/mol, XLogP of 7.24, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,8S,11R,13R,15R,16S,18R)-13-ethylsulfanyl-6-phenyl-15-phenylmethoxy-16-(2-phenylmethoxyethyl)-2,5,7,12,17-pentaoxatetracyclo[9.8.0.03,8.013,18]nonadecane is sourced from PubChem (CID 134936833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).