(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione

C30H44O9 — CID 90659239

IUPAC(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione
SMILESCC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)/C=C/[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@H]3C=C[C@H]2/C=C/C(=O)O1
InChIInChI=1S/C30H44O9/c1-4-20-6-5-7-24(31)16(2)25(32)12-11-22-18(10-13-26(33)38-20)8-9-19-14-21(15-23(19)22)39-30-29(36)28(35)27(34)17(3)37-30/h8-13,16-24,27-31,34-36H,4-7,14-15H2,1-3H3/b12-11+,13-10+/t16-,17+,18+,19-,20+,21-,22-,23-,24+,27+,28-,29-,30+/m1/s1
InChIKeyXLNHRKMLLJUXMU-RFCQDVLTSA-N
MW548.67 g/mol
LogP2.21
Rot. Bonds3

About (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione

(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione (PubChem CID 90659239) has the molecular formula C30H44O9 and a molecular weight of 548.67 g/mol. Its IUPAC name is (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione.

Molecular Properties

Compound Name(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione
PubChem CID90659239
Molecular FormulaC30H44O9
Molecular Weight548.67 g/mol
Exact Mass548.30
IUPAC Name(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione
SMILESCC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)/C=C/[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@H]3C=C[C@H]2/C=C/C(=O)O1
InChIInChI=1S/C30H44O9/c1-4-20-6-5-7-24(31)16(2)25(32)12-11-22-18(10-13-26(33)38-20)8-9-19-14-21(15-23(19)22)39-30-29(36)28(35)27(34)17(3)37-30/h8-13,16-24,27-31,34-36H,4-7,14-15H2,1-3H3/b12-11+,13-10+/t16-,17+,18+,19-,20+,21-,22-,23-,24+,27+,28-,29-,30+/m1/s1
InChIKeyXLNHRKMLLJUXMU-RFCQDVLTSA-N
XLogP2.21
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione?
The IUPAC name of (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione (CID 90659239) is (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione.
What is the SMILES notation for (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione?
The canonical SMILES for (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione is CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)/C=C/[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@H]3C=C[C@H]2/C=C/C(=O)O1.
What is the InChIKey of (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione?
The InChIKey is XLNHRKMLLJUXMU-RFCQDVLTSA-N. The full InChI is InChI=1S/C30H44O9/c1-4-20-6-5-7-24(31)16(2)25(32)12-11-22-18(10-13-26(33)38-20)8-9-19-14-21(15-23(19)22)39-30-29(36)28(35)27(34)17(3)37-30/h8-13,16-24,27-31,34-36H,4-7,14-15H2,1-3H3/b12-11+,13-10+/t16-,17+,18+,19-,20+,21-,22-,23-,24+,27+,28-,29-,30+/m1/s1.
What are the key properties of (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione?
(1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione has a molecular weight of 548.67 g/mol, XLogP of 2.21, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6S,10S,11R,13E,15S,16R,18R,20S)-6-ethyl-10-hydroxy-11-methyl-18-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxatricyclo[13.7.0.016,20]docosa-2,13,21-triene-4,12-dione is sourced from PubChem (CID 90659239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).