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

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

(2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 134944158) has the molecular formula C30H44O9 and a molecular weight of 548.67 g/mol. Its IUPAC name is (2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trihydroxy-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	(2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID	134944158
Molecular Formula	C30H44O9
Molecular Weight	548.67 g/mol
Exact Mass	548.30
IUPAC Name	(2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILES	CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](OC5OC(C)C(O)C(O)C5O)C[C@H]4C=C[C@H]3C2CC(=O)O1
InChI	InChI=1S/C30H44O9/c1-4-17-6-5-7-24(31)14(2)26(33)23-12-21-19(22(23)13-25(32)38-17)9-8-16-10-18(11-20(16)21)39-30-29(36)28(35)27(34)15(3)37-30/h8-9,12,14-22,24,27-31,34-36H,4-7,10-11,13H2,1-3H3/t14-,15?,16-,17+,18-,19-,20-,21-,22?,24+,27?,28?,29?,30?/m1/s1
InChIKey	IDLAOOFFVYMLHU-STWQNJTBSA-N
XLogP	2.05
TPSA	142.75 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	3
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trihydroxy-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 (2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 134944158) is (2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trihydroxy-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 (2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trihydroxy-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 (2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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]4C[C@H](OC5OC(C)C(O)C(O)C5O)C[C@H]4C=C[C@H]3C2CC(=O)O1.

What is the InChIKey of (2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?

The InChIKey is IDLAOOFFVYMLHU-STWQNJTBSA-N. The full InChI is InChI=1S/C30H44O9/c1-4-17-6-5-7-24(31)14(2)26(33)23-12-21-19(22(23)13-25(32)38-17)9-8-16-10-18(11-20(16)21)39-30-29(36)28(35)27(34)15(3)37-30/h8-9,12,14-22,24,27-31,34-36H,4-7,10-11,13H2,1-3H3/t14-,15?,16-,17+,18-,19-,20-,21-,22?,24+,27?,28?,29?,30?/m1/s1.

What are the key properties of (2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?

(2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trihydroxy-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 548.67 g/mol, XLogP of 2.05, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trihydroxy-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 134944158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).