(1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol

C26H33ClO7 — CID 53494878

IUPAC(1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol
SMILESCCOc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C26H33ClO7/c1-2-32-18-8-6-16(7-9-18)12-17-13-19-21(14-20(17)27)33-11-5-3-4-10-31-15-22-23(28)24(29)25(30)26(19)34-22/h6-9,13-14,22-26,28-30H,2-5,10-12,15H2,1H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyKWHJCXJWRDCRNS-RTJMFUJLSA-N
MW493.00 g/mol
LogP3.43
Rot. Bonds4

About (1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol

(1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol (PubChem CID 53494878) has the molecular formula C26H33ClO7 and a molecular weight of 493.00 g/mol. Its IUPAC name is (1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol.

Molecular Properties

Compound Name(1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol
PubChem CID53494878
Molecular FormulaC26H33ClO7
Molecular Weight493.00 g/mol
Exact Mass492.19
IUPAC Name(1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol
SMILESCCOc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C26H33ClO7/c1-2-32-18-8-6-16(7-9-18)12-17-13-19-21(14-20(17)27)33-11-5-3-4-10-31-15-22-23(28)24(29)25(30)26(19)34-22/h6-9,13-14,22-26,28-30H,2-5,10-12,15H2,1H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyKWHJCXJWRDCRNS-RTJMFUJLSA-N
XLogP3.43
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol?
The IUPAC name of (1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol (CID 53494878) is (1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol.
What is the SMILES notation for (1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol?
The canonical SMILES for (1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol is CCOc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol?
The InChIKey is KWHJCXJWRDCRNS-RTJMFUJLSA-N. The full InChI is InChI=1S/C26H33ClO7/c1-2-32-18-8-6-16(7-9-18)12-17-13-19-21(14-20(17)27)33-11-5-3-4-10-31-15-22-23(28)24(29)25(30)26(19)34-22/h6-9,13-14,22-26,28-30H,2-5,10-12,15H2,1H3/t22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol?
(1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol has a molecular weight of 493.00 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R,17S,18R,19R)-5-chloro-4-[(4-ethoxyphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol is sourced from PubChem (CID 53494878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).