(1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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

C44H72O16 — CID 636873

IUPAC(1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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
SMILESCO[C@@H]1[C@@H](OC)[C@H](O[C@H]2C[C@H]3C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@@H]4O[C@@H](C[C@H](O[C@@H]5OC[C@@H](OC)[C@H](OC)[C@H]5OC)[C@H]4C)C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@H](O3)[C@@H]2C)OC[C@H]1OC
InChIInChI=1S/C44H72O16/c1-21-11-27(21)33-15-25-13-29(59-43-41(51-9)39(49-7)35(47-5)19-53-43)23(3)32(55-25)18-38(46)58-34(28-12-22(28)2)16-26-14-30(24(4)31(56-26)17-37(45)57-33)60-44-42(52-10)40(50-8)36(48-6)20-54-44/h21-36,39-44H,11-20H2,1-10H3/t21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,39-,40-,41+,42+,43-,44-/m0/s1
InChIKeyCTMDQMUAHLSXCW-GMJYCCEUSA-N
MW857.04 g/mol
LogP3.86
Rot. Bonds12

About (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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 636873) has the molecular formula C44H72O16 and a molecular weight of 857.04 g/mol. Its IUPAC name is (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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 CID636873
Molecular FormulaC44H72O16
Molecular Weight857.04 g/mol
Exact Mass856.48
IUPAC Name(1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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
SMILESCO[C@@H]1[C@@H](OC)[C@H](O[C@H]2C[C@H]3C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@@H]4O[C@@H](C[C@H](O[C@@H]5OC[C@@H](OC)[C@H](OC)[C@H]5OC)[C@H]4C)C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@H](O3)[C@@H]2C)OC[C@H]1OC
InChIInChI=1S/C44H72O16/c1-21-11-27(21)33-15-25-13-29(59-43-41(51-9)39(49-7)35(47-5)19-53-43)23(3)32(55-25)18-38(46)58-34(28-12-22(28)2)16-26-14-30(24(4)31(56-26)17-37(45)57-33)60-44-42(52-10)40(50-8)36(48-6)20-54-44/h21-36,39-44H,11-20H2,1-10H3/t21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,39-,40-,41+,42+,43-,44-/m0/s1
InChIKeyCTMDQMUAHLSXCW-GMJYCCEUSA-N
XLogP3.86
TPSA163.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.04
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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 636873) is (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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 CO[C@@H]1[C@@H](OC)[C@H](O[C@H]2C[C@H]3C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@@H]4O[C@@H](C[C@H](O[C@@H]5OC[C@@H](OC)[C@H](OC)[C@H]5OC)[C@H]4C)C[C@@H]([C@H]4C[C@@H]4C)OC(=O)C[C@H](O3)[C@@H]2C)OC[C@H]1OC.
What is the InChIKey of (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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 CTMDQMUAHLSXCW-GMJYCCEUSA-N. The full InChI is InChI=1S/C44H72O16/c1-21-11-27(21)33-15-25-13-29(59-43-41(51-9)39(49-7)35(47-5)19-53-43)23(3)32(55-25)18-38(46)58-34(28-12-22(28)2)16-26-14-30(24(4)31(56-26)17-37(45)57-33)60-44-42(52-10)40(50-8)36(48-6)20-54-44/h21-36,39-44H,11-20H2,1-10H3/t21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,39-,40-,41+,42+,43-,44-/m0/s1.
What are the key properties of (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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 857.04 g/mol, XLogP of 3.86, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-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 636873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).