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

C31H46O9 — CID 90659061

IUPAC(1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-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](O)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C31H46O9/c1-5-18-7-6-8-25(32)15(2)27(34)24-13-22-20(23(24)14-26(33)39-18)10-9-17-11-19(12-21(17)22)40-31-30(37-4)29(36)28(35)16(3)38-31/h9-10,13,15-23,25,28-32,35-36H,5-8,11-12,14H2,1-4H3/t15-,16+,17-,18+,19-,20-,21-,22-,23+,25+,28+,29-,30-,31+/m1/s1
InChIKeyMZQOGEPCWATXRH-UOADEYMPSA-N
MW562.70 g/mol
LogP2.70
Rot. Bonds4

About (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-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)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 90659061) has the molecular formula C31H46O9 and a molecular weight of 562.70 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-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)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID90659061
Molecular FormulaC31H46O9
Molecular Weight562.70 g/mol
Exact Mass562.31
IUPAC Name(1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-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](O)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C31H46O9/c1-5-18-7-6-8-25(32)15(2)27(34)24-13-22-20(23(24)14-26(33)39-18)10-9-17-11-19(12-21(17)22)40-31-30(37-4)29(36)28(35)16(3)38-31/h9-10,13,15-23,25,28-32,35-36H,5-8,11-12,14H2,1-4H3/t15-,16+,17-,18+,19-,20-,21-,22-,23+,25+,28+,29-,30-,31+/m1/s1
InChIKeyMZQOGEPCWATXRH-UOADEYMPSA-N
XLogP2.70
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 52.70
H-Bond Donors ≤ 53
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)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-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)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-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)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 90659061) is (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-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)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-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)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-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](O)[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)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is MZQOGEPCWATXRH-UOADEYMPSA-N. The full InChI is InChI=1S/C31H46O9/c1-5-18-7-6-8-25(32)15(2)27(34)24-13-22-20(23(24)14-26(33)39-18)10-9-17-11-19(12-21(17)22)40-31-30(37-4)29(36)28(35)16(3)38-31/h9-10,13,15-23,25,28-32,35-36H,5-8,11-12,14H2,1-4H3/t15-,16+,17-,18+,19-,20-,21-,22-,23+,25+,28+,29-,30-,31+/m1/s1.
What are the key properties of (1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-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)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 562.70 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 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)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 90659061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).