(1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

C35H52O10 — CID 163004859

IUPAC(1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@H]2C[C@H]3[C@@H]4C=C5C(=O)[C@H](C)[C@@H](O)CCC[C@H](/C=C/[C@H](C)O)OC(=O)C[C@H]5[C@@H]4C=C[C@@H]3C2)[C@@H]1OC
InChIInChI=1S/C35H52O10/c1-18(36)10-12-22-8-7-9-29(37)19(2)31(39)28-16-26-24(27(28)17-30(38)44-22)13-11-21-14-23(15-25(21)26)45-35-34(42-6)33(41-5)32(40-4)20(3)43-35/h10-13,16,18-27,29,32-37H,7-9,14-15,17H2,1-6H3/b12-10+/t18-,19+,20-,21+,22+,23+,24+,25+,26+,27-,29-,32-,33+,34+,35-/m0/s1
InChIKeyFVJSVJSRXXMZNN-CYXWEGQGSA-N
MW632.79 g/mol
LogP3.53
Rot. Bonds7

About (1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

(1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 163004859) has the molecular formula C35H52O10 and a molecular weight of 632.79 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

Compound Name(1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID163004859
Molecular FormulaC35H52O10
Molecular Weight632.79 g/mol
Exact Mass632.36
IUPAC Name(1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@H]2C[C@H]3[C@@H]4C=C5C(=O)[C@H](C)[C@@H](O)CCC[C@H](/C=C/[C@H](C)O)OC(=O)C[C@H]5[C@@H]4C=C[C@@H]3C2)[C@@H]1OC
InChIInChI=1S/C35H52O10/c1-18(36)10-12-22-8-7-9-29(37)19(2)31(39)28-16-26-24(27(28)17-30(38)44-22)13-11-21-14-23(15-25(21)26)45-35-34(42-6)33(41-5)32(40-4)20(3)43-35/h10-13,16,18-27,29,32-37H,7-9,14-15,17H2,1-6H3/b12-10+/t18-,19+,20-,21+,22+,23+,24+,25+,26+,27-,29-,32-,33+,34+,35-/m0/s1
InChIKeyFVJSVJSRXXMZNN-CYXWEGQGSA-N
XLogP3.53
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.79
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The IUPAC name of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 163004859) is (1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.
What is the SMILES notation for (1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The canonical SMILES for (1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@H]2C[C@H]3[C@@H]4C=C5C(=O)[C@H](C)[C@@H](O)CCC[C@H](/C=C/[C@H](C)O)OC(=O)C[C@H]5[C@@H]4C=C[C@@H]3C2)[C@@H]1OC.
What is the InChIKey of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is FVJSVJSRXXMZNN-CYXWEGQGSA-N. The full InChI is InChI=1S/C35H52O10/c1-18(36)10-12-22-8-7-9-29(37)19(2)31(39)28-16-26-24(27(28)17-30(38)44-22)13-11-21-14-23(15-25(21)26)45-35-34(42-6)33(41-5)32(40-4)20(3)43-35/h10-13,16,18-27,29,32-37H,7-9,14-15,17H2,1-6H3/b12-10+/t18-,19+,20-,21+,22+,23+,24+,25+,26+,27-,29-,32-,33+,34+,35-/m0/s1.
What are the key properties of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
(1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 632.79 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 163004859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).