(1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione

C46H76O16 — CID 132579202

IUPAC(1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
SMILESCC[C@@H]1C[C@H]1[C@@H]1C[C@@H]2C[C@H](O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3O)C(C)(C)[C@H](CC(=O)O[C@H]([C@@H]3C[C@H]3CC)C[C@@H]3C[C@H](O[C@@H]4OC[C@@H](OC)[C@H](OC)[C@H]4O)C(C)(C)[C@H](CC(=O)O1)O3)O2
InChIInChI=1S/C46H76O16/c1-11-23-13-27(23)29-15-25-17-33(61-43-39(49)41(53-9)31(51-7)21-55-43)45(3,4)36(57-25)20-38(48)60-30(28-14-24(28)12-2)16-26-18-34(46(5,6)35(58-26)19-37(47)59-29)62-44-40(50)42(54-10)32(52-8)22-56-44/h23-36,39-44,49-50H,11-22H2,1-10H3/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36+,39-,40-,41+,42+,43+,44+/m1/s1
InChIKeyUZEBHYHXOFOAPB-FITCGFMWSA-N
MW885.10 g/mol
LogP4.11
Rot. Bonds12

About (1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione

(1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione (PubChem CID 132579202) has the molecular formula C46H76O16 and a molecular weight of 885.10 g/mol. Its IUPAC name is (1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione.

Molecular Properties

Compound Name(1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
PubChem CID132579202
Molecular FormulaC46H76O16
Molecular Weight885.10 g/mol
Exact Mass884.51
IUPAC Name(1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
SMILESCC[C@@H]1C[C@H]1[C@@H]1C[C@@H]2C[C@H](O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3O)C(C)(C)[C@H](CC(=O)O[C@H]([C@@H]3C[C@H]3CC)C[C@@H]3C[C@H](O[C@@H]4OC[C@@H](OC)[C@H](OC)[C@H]4O)C(C)(C)[C@H](CC(=O)O1)O3)O2
InChIInChI=1S/C46H76O16/c1-11-23-13-27(23)29-15-25-17-33(61-43-39(49)41(53-9)31(51-7)21-55-43)45(3,4)36(57-25)20-38(48)60-30(28-14-24(28)12-2)16-26-18-34(46(5,6)35(58-26)19-37(47)59-29)62-44-40(50)42(54-10)32(52-8)22-56-44/h23-36,39-44,49-50H,11-22H2,1-10H3/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36+,39-,40-,41+,42+,43+,44+/m1/s1
InChIKeyUZEBHYHXOFOAPB-FITCGFMWSA-N
XLogP4.11
TPSA185.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.10
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze (1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione 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,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione?
The IUPAC name of (1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione (CID 132579202) is (1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione.
What is the SMILES notation for (1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione?
The canonical SMILES for (1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione is CC[C@@H]1C[C@H]1[C@@H]1C[C@@H]2C[C@H](O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3O)C(C)(C)[C@H](CC(=O)O[C@H]([C@@H]3C[C@H]3CC)C[C@@H]3C[C@H](O[C@@H]4OC[C@@H](OC)[C@H](OC)[C@H]4O)C(C)(C)[C@H](CC(=O)O1)O3)O2.
What is the InChIKey of (1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione?
The InChIKey is UZEBHYHXOFOAPB-FITCGFMWSA-N. The full InChI is InChI=1S/C46H76O16/c1-11-23-13-27(23)29-15-25-17-33(61-43-39(49)41(53-9)31(51-7)21-55-43)45(3,4)36(57-25)20-38(48)60-30(28-14-24(28)12-2)16-26-18-34(46(5,6)35(58-26)19-37(47)59-29)62-44-40(50)42(54-10)32(52-8)22-56-44/h23-36,39-44,49-50H,11-22H2,1-10H3/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36+,39-,40-,41+,42+,43+,44+/m1/s1.
What are the key properties of (1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione?
(1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione has a molecular weight of 885.10 g/mol, XLogP of 4.11, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione is sourced from PubChem (CID 132579202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).