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

C43H70O16 — CID 637006

IUPAC(1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-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](O)[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/C43H70O16/c1-20-10-26(20)33-14-24-12-29(58-42-40(50-8)38(48-6)28(44)18-52-42)22(3)31(54-24)16-36(45)57-34(27-11-21(27)2)15-25-13-30(23(4)32(55-25)17-37(46)56-33)59-43-41(51-9)39(49-7)35(47-5)19-53-43/h20-35,38-44H,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+/m0/s1
InChIKeyVZJHKECEUCVCRQ-VHDQJLJMSA-N
MW843.02 g/mol
LogP3.20
Rot. Bonds11

About (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-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)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-3,4,5-trimethoxyoxan-2-yl]oxy-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione (PubChem CID 637006) 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)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-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)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-3,4,5-trimethoxyoxan-2-yl]oxy-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
PubChem CID637006
Molecular FormulaC43H70O16
Molecular Weight843.02 g/mol
Exact Mass842.47
IUPAC Name(1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-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](O)[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/C43H70O16/c1-20-10-26(20)33-14-24-12-29(58-42-40(50-8)38(48-6)28(44)18-52-42)22(3)31(54-24)16-36(45)57-34(27-11-21(27)2)15-25-13-30(23(4)32(55-25)17-37(46)56-33)59-43-41(51-9)39(49-7)35(47-5)19-53-43/h20-35,38-44H,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+/m0/s1
InChIKeyVZJHKECEUCVCRQ-VHDQJLJMSA-N
XLogP3.20
TPSA174.36 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.02
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-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)-9-[(2S,3R,4R,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-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)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-3,4,5-trimethoxyoxan-2-yl]oxy-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione (CID 637006) is (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-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)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-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)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-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](O)[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)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-3,4,5-trimethoxyoxan-2-yl]oxy-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione?
The InChIKey is VZJHKECEUCVCRQ-VHDQJLJMSA-N. The full InChI is InChI=1S/C43H70O16/c1-20-10-26(20)33-14-24-12-29(58-42-40(50-8)38(48-6)28(44)18-52-42)22(3)31(54-24)16-36(45)57-34(27-11-21(27)2)15-25-13-30(23(4)32(55-25)17-37(46)56-33)59-43-41(51-9)39(49-7)35(47-5)19-53-43/h20-35,38-44H,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+/m0/s1.
What are the key properties of (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-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)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-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)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-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 637006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).