(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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

C35H50O9 — CID 163062146

IUPAC(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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
SMILESC=C/C=C/[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C35H50O9/c1-7-8-10-22-11-9-12-29(36)19(2)31(38)28-17-26-24(27(28)18-30(37)43-22)14-13-21-15-23(16-25(21)26)44-35-34(41-6)33(40-5)32(39-4)20(3)42-35/h7-8,10,13-14,17,19-27,29,32-36H,1,9,11-12,15-16,18H2,2-6H3/b10-8+/t19-,20+,21-,22+,23-,24-,25-,26-,27+,29+,32+,33-,34-,35+/m1/s1
InChIKeyPSSANQWVHBOUTA-NBCMSBGISA-N
MW614.78 g/mol
LogP4.34
Rot. Bonds7

About (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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 163062146) has the molecular formula C35H50O9 and a molecular weight of 614.78 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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 CID163062146
Molecular FormulaC35H50O9
Molecular Weight614.78 g/mol
Exact Mass614.35
IUPAC Name(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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
SMILESC=C/C=C/[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C35H50O9/c1-7-8-10-22-11-9-12-29(36)19(2)31(38)28-17-26-24(27(28)18-30(37)43-22)14-13-21-15-23(16-25(21)26)44-35-34(41-6)33(40-5)32(39-4)20(3)42-35/h7-8,10,13-14,17,19-27,29,32-36H,1,9,11-12,15-16,18H2,2-6H3/b10-8+/t19-,20+,21-,22+,23-,24-,25-,26-,27+,29+,32+,33-,34-,35+/m1/s1
InChIKeyPSSANQWVHBOUTA-NBCMSBGISA-N
XLogP4.34
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.78
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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 163062146) is (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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 C=C/C=C/[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.
What is the InChIKey of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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 PSSANQWVHBOUTA-NBCMSBGISA-N. The full InChI is InChI=1S/C35H50O9/c1-7-8-10-22-11-9-12-29(36)19(2)31(38)28-17-26-24(27(28)18-30(37)43-22)14-13-21-15-23(16-25(21)26)44-35-34(41-6)33(40-5)32(39-4)20(3)42-35/h7-8,10,13-14,17,19-27,29,32-36H,1,9,11-12,15-16,18H2,2-6H3/b10-8+/t19-,20+,21-,22+,23-,24-,25-,26-,27+,29+,32+,33-,34-,35+/m1/s1.
What are the key properties of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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 614.78 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-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 163062146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).