(5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol

C38H53NO4 — CID 118983933

IUPAC(5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol
SMILESC[C@H]1C[C@H]2O[C@@]34CC[C@H]5C6CCC7=C[C@@H](O)CC[C@]7(C)[C@H]6CC56CC63C[C@@H]4[C@@H]2N(CCOCCOCc2ccccc2)C1
InChIInChI=1S/C38H53NO4/c1-25-18-33-34(39(22-25)14-15-41-16-17-42-23-26-6-4-3-5-7-26)32-21-37-24-36(37)20-31-29(30(36)11-13-38(32,37)43-33)9-8-27-19-28(40)10-12-35(27,31)2/h3-7,19,25,28-34,40H,8-18,20-24H2,1-2H3/t25-,28-,29?,30-,31-,32+,33+,34-,35-,36?,37?,38+/m0/s1
InChIKeyWGAYXEHLIKGRBZ-HHMSHMESSA-N
MW587.85 g/mol
LogP6.39
Rot. Bonds8

About (5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol

(5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol (PubChem CID 118983933) has the molecular formula C38H53NO4 and a molecular weight of 587.85 g/mol. Its IUPAC name is (5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol.

Molecular Properties

Compound Name(5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol
PubChem CID118983933
Molecular FormulaC38H53NO4
Molecular Weight587.85 g/mol
Exact Mass587.40
IUPAC Name(5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol
SMILESC[C@H]1C[C@H]2O[C@@]34CC[C@H]5C6CCC7=C[C@@H](O)CC[C@]7(C)[C@H]6CC56CC63C[C@@H]4[C@@H]2N(CCOCCOCc2ccccc2)C1
InChIInChI=1S/C38H53NO4/c1-25-18-33-34(39(22-25)14-15-41-16-17-42-23-26-6-4-3-5-7-26)32-21-37-24-36(37)20-31-29(30(36)11-13-38(32,37)43-33)9-8-27-19-28(40)10-12-35(27,31)2/h3-7,19,25,28-34,40H,8-18,20-24H2,1-2H3/t25-,28-,29?,30-,31-,32+,33+,34-,35-,36?,37?,38+/m0/s1
InChIKeyWGAYXEHLIKGRBZ-HHMSHMESSA-N
XLogP6.39
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.85
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol?
The IUPAC name of (5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol (CID 118983933) is (5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol.
What is the SMILES notation for (5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol?
The canonical SMILES for (5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol is C[C@H]1C[C@H]2O[C@@]34CC[C@H]5C6CCC7=C[C@@H](O)CC[C@]7(C)[C@H]6CC56CC63C[C@@H]4[C@@H]2N(CCOCCOCc2ccccc2)C1.
What is the InChIKey of (5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol?
The InChIKey is WGAYXEHLIKGRBZ-HHMSHMESSA-N. The full InChI is InChI=1S/C38H53NO4/c1-25-18-33-34(39(22-25)14-15-41-16-17-42-23-26-6-4-3-5-7-26)32-21-37-24-36(37)20-31-29(30(36)11-13-38(32,37)43-33)9-8-27-19-28(40)10-12-35(27,31)2/h3-7,19,25,28-34,40H,8-18,20-24H2,1-2H3/t25-,28-,29?,30-,31-,32+,33+,34-,35-,36?,37?,38+/m0/s1.
What are the key properties of (5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol?
(5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol has a molecular weight of 587.85 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,9S,11R,13R,16S,22S,25R,26S)-9,25-dimethyl-7-[2-(2-phenylmethoxyethoxy)ethyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-ol is sourced from PubChem (CID 118983933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).