(1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-5,15-bis(ethenyl)-10,20-dimethyl-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

C40H64O16 — CID 132567029

IUPAC(1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-5,15-bis(ethenyl)-10,20-dimethyl-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
SMILESC=C[C@@H]1C[C@@H]2C[C@H](O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3OC)[C@@H](C)[C@H](CC(=O)O[C@H](C=C)C[C@@H]3C[C@H](O[C@@H]4OC[C@@H](OC)[C@H](OC)[C@H]4OC)[C@@H](C)[C@H](CC(=O)O1)O3)O2
InChIInChI=1S/C40H64O16/c1-11-23-13-25-15-27(55-39-37(47-9)35(45-7)31(43-5)19-49-39)21(3)30(51-25)18-34(42)54-24(12-2)14-26-16-28(22(4)29(52-26)17-33(41)53-23)56-40-38(48-10)36(46-8)32(44-6)20-50-40/h11-12,21-32,35-40H,1-2,13-20H2,3-10H3/t21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,35+,36+,37-,38-,39+,40+/m1/s1
InChIKeyGPMHUHURFAGHLP-BKGSMXGWSA-N
MW800.94 g/mol
LogP2.92
Rot. Bonds12

About (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-5,15-bis(ethenyl)-10,20-dimethyl-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)-5,15-bis(ethenyl)-10,20-dimethyl-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 132567029) has the molecular formula C40H64O16 and a molecular weight of 800.94 g/mol. Its IUPAC name is (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-5,15-bis(ethenyl)-10,20-dimethyl-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)-5,15-bis(ethenyl)-10,20-dimethyl-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 CID132567029
Molecular FormulaC40H64O16
Molecular Weight800.94 g/mol
Exact Mass800.42
IUPAC Name(1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-5,15-bis(ethenyl)-10,20-dimethyl-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
SMILESC=C[C@@H]1C[C@@H]2C[C@H](O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3OC)[C@@H](C)[C@H](CC(=O)O[C@H](C=C)C[C@@H]3C[C@H](O[C@@H]4OC[C@@H](OC)[C@H](OC)[C@H]4OC)[C@@H](C)[C@H](CC(=O)O1)O3)O2
InChIInChI=1S/C40H64O16/c1-11-23-13-25-15-27(55-39-37(47-9)35(45-7)31(43-5)19-49-39)21(3)30(51-25)18-34(42)54-24(12-2)14-26-16-28(22(4)29(52-26)17-33(41)53-23)56-40-38(48-10)36(46-8)32(44-6)20-50-40/h11-12,21-32,35-40H,1-2,13-20H2,3-10H3/t21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,35+,36+,37-,38-,39+,40+/m1/s1
InChIKeyGPMHUHURFAGHLP-BKGSMXGWSA-N
XLogP2.92
TPSA163.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.94
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-5,15-bis(ethenyl)-10,20-dimethyl-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)-5,15-bis(ethenyl)-10,20-dimethyl-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)-5,15-bis(ethenyl)-10,20-dimethyl-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 132567029) is (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-5,15-bis(ethenyl)-10,20-dimethyl-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)-5,15-bis(ethenyl)-10,20-dimethyl-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)-5,15-bis(ethenyl)-10,20-dimethyl-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 C=C[C@@H]1C[C@@H]2C[C@H](O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3OC)[C@@H](C)[C@H](CC(=O)O[C@H](C=C)C[C@@H]3C[C@H](O[C@@H]4OC[C@@H](OC)[C@H](OC)[C@H]4OC)[C@@H](C)[C@H](CC(=O)O1)O3)O2.
What is the InChIKey of (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-5,15-bis(ethenyl)-10,20-dimethyl-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 GPMHUHURFAGHLP-BKGSMXGWSA-N. The full InChI is InChI=1S/C40H64O16/c1-11-23-13-25-15-27(55-39-37(47-9)35(45-7)31(43-5)19-49-39)21(3)30(51-25)18-34(42)54-24(12-2)14-26-16-28(22(4)29(52-26)17-33(41)53-23)56-40-38(48-10)36(46-8)32(44-6)20-50-40/h11-12,21-32,35-40H,1-2,13-20H2,3-10H3/t21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,35+,36+,37-,38-,39+,40+/m1/s1.
What are the key properties of (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-5,15-bis(ethenyl)-10,20-dimethyl-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)-5,15-bis(ethenyl)-10,20-dimethyl-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 800.94 g/mol, XLogP of 2.92, 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)-5,15-bis(ethenyl)-10,20-dimethyl-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 132567029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).