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

C32H48O9 — CID 90658688

IUPAC(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCC[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](O)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C32H48O9/c1-6-19-8-7-9-26(33)16(2)28(35)25-14-23-21(24(25)15-27(34)40-19)11-10-18-12-20(13-22(18)23)41-32-31(38-5)30(37-4)29(36)17(3)39-32/h10-11,14,16-24,26,29-33,36H,6-9,12-13,15H2,1-5H3/t16-,17+,18-,19+,20-,21-,22-,23-,24+,26+,29+,30-,31-,32+/m1/s1
InChIKeyXDCIOTHEPAPFRV-LIFZQOIMSA-N
MW576.73 g/mol
LogP3.35
Rot. Bonds5

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

(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 90658688) has the molecular formula C32H48O9 and a molecular weight of 576.73 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-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,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID90658688
Molecular FormulaC32H48O9
Molecular Weight576.73 g/mol
Exact Mass576.33
IUPAC Name(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCC[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](O)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C32H48O9/c1-6-19-8-7-9-26(33)16(2)28(35)25-14-23-21(24(25)15-27(34)40-19)11-10-18-12-20(13-22(18)23)41-32-31(38-5)30(37-4)29(36)17(3)39-32/h10-11,14,16-24,26,29-33,36H,6-9,12-13,15H2,1-5H3/t16-,17+,18-,19+,20-,21-,22-,23-,24+,26+,29+,30-,31-,32+/m1/s1
InChIKeyXDCIOTHEPAPFRV-LIFZQOIMSA-N
XLogP3.35
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-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,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-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,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 90658688) is (1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-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,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-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,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is CC[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](O)[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,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is XDCIOTHEPAPFRV-LIFZQOIMSA-N. The full InChI is InChI=1S/C32H48O9/c1-6-19-8-7-9-26(33)16(2)28(35)25-14-23-21(24(25)15-27(34)40-19)11-10-18-12-20(13-22(18)23)41-32-31(38-5)30(37-4)29(36)17(3)39-32/h10-11,14,16-24,26,29-33,36H,6-9,12-13,15H2,1-5H3/t16-,17+,18-,19+,20-,21-,22-,23-,24+,26+,29+,30-,31-,32+/m1/s1.
What are the key properties of (1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 576.73 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 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,19S)-19-ethyl-15-hydroxy-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 90658688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).