(1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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

C43H70O16 — CID 23630832

About (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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 23630832) has the molecular formula C43H70O16 and a molecular weight of 843.02 g/mol. Its IUPAC name is (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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: 23630832
• Molecular Formula: C43H70O16
• Molecular Weight: 843.02 g/mol
• Exact Mass: 842.47
• IUPAC Name: (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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
• SMILES: CO[C@@H]1[C@@H](O)[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
• InChI: InChI=1S/C43H70O16/c1-20-10-26(20)32-14-24-12-28(58-42-38(46)39(49-7)34(47-5)18-52-42)22(3)30(54-24)16-36(44)57-33(27-11-21(27)2)15-25-13-29(23(4)31(55-25)17-37(45)56-32)59-43-41(51-9)40(50-8)35(48-6)19-53-43/h20-35,38-43,46H,10-19H2,1-9H3/t20-,21-,22-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,38-,39+,40+,41-,42+,43+/m1/s1
• InChIKey: ZZLBPQQRKCZRLW-PIXBVQGRSA-N
• XLogP: 3.20
• TPSA: 174.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.02
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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 23630832) is (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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](O)[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)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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 ZZLBPQQRKCZRLW-PIXBVQGRSA-N. The full InChI is InChI=1S/C43H70O16/c1-20-10-26(20)32-14-24-12-28(58-42-38(46)39(49-7)34(47-5)18-52-42)22(3)30(54-24)16-36(44)57-33(27-11-21(27)2)15-25-13-29(23(4)31(55-25)17-37(45)56-32)59-43-41(51-9)40(50-8)35(48-6)19-53-43/h20-35,38-43,46H,10-19H2,1-9H3/t20-,21-,22-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,38-,39+,40+,41-,42+,43+/m1/s1.

What are the key properties of (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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 843.02 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 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)-9-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-19-[(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 23630832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).