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

C42H72O16 — CID 46186625

IUPAC(1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
SMILESCC[C@@H]1C[C@@H]2C[C@H](O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3OC)C(C)(C)[C@H](CC(=O)O[C@H](CC)C[C@@H]3C[C@H](O[C@@H]4OC[C@@H](OC)[C@H](OC)[C@H]4OC)C(C)(C)[C@H](CC(=O)O1)O3)O2
InChIInChI=1S/C42H72O16/c1-13-23-15-25-17-29(57-39-37(49-11)35(47-9)27(45-7)21-51-39)41(3,4)32(53-25)20-34(44)56-24(14-2)16-26-18-30(42(5,6)31(54-26)19-33(43)55-23)58-40-38(50-12)36(48-10)28(46-8)22-52-40/h23-32,35-40H,13-22H2,1-12H3/t23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,35+,36+,37-,38-,39+,40+/m1/s1
InChIKeyDLSUXMZHOIJLGM-MNCMQQDLSA-N
MW833.02 g/mol
LogP4.14
Rot. Bonds12

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

(1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione (PubChem CID 46186625) has the molecular formula C42H72O16 and a molecular weight of 833.02 g/mol. Its IUPAC name is (1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione.

Molecular Properties

Compound Name(1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
PubChem CID46186625
Molecular FormulaC42H72O16
Molecular Weight833.02 g/mol
Exact Mass832.48
IUPAC Name(1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
SMILESCC[C@@H]1C[C@@H]2C[C@H](O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3OC)C(C)(C)[C@H](CC(=O)O[C@H](CC)C[C@@H]3C[C@H](O[C@@H]4OC[C@@H](OC)[C@H](OC)[C@H]4OC)C(C)(C)[C@H](CC(=O)O1)O3)O2
InChIInChI=1S/C42H72O16/c1-13-23-15-25-17-29(57-39-37(49-11)35(47-9)27(45-7)21-51-39)41(3,4)32(53-25)20-34(44)56-24(14-2)16-26-18-30(42(5,6)31(54-26)19-33(43)55-23)58-40-38(50-12)36(48-10)28(46-8)22-52-40/h23-32,35-40H,13-22H2,1-12H3/t23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,35+,36+,37-,38-,39+,40+/m1/s1
InChIKeyDLSUXMZHOIJLGM-MNCMQQDLSA-N
XLogP4.14
TPSA163.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.02
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione?
The IUPAC name of (1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione (CID 46186625) is (1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione.
What is the SMILES notation for (1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione?
The canonical SMILES for (1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione is CC[C@@H]1C[C@@H]2C[C@H](O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3OC)C(C)(C)[C@H](CC(=O)O[C@H](CC)C[C@@H]3C[C@H](O[C@@H]4OC[C@@H](OC)[C@H](OC)[C@H]4OC)C(C)(C)[C@H](CC(=O)O1)O3)O2.
What is the InChIKey of (1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione?
The InChIKey is DLSUXMZHOIJLGM-MNCMQQDLSA-N. The full InChI is InChI=1S/C42H72O16/c1-13-23-15-25-17-29(57-39-37(49-11)35(47-9)27(45-7)21-51-39)41(3,4)32(53-25)20-34(44)56-24(14-2)16-26-18-30(42(5,6)31(54-26)19-33(43)55-23)58-40-38(50-12)36(48-10)28(46-8)22-52-40/h23-32,35-40H,13-22H2,1-12H3/t23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,35+,36+,37-,38-,39+,40+/m1/s1.
What are the key properties of (1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione?
(1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione has a molecular weight of 833.02 g/mol, XLogP of 4.14, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis[[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione is sourced from PubChem (CID 46186625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).