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

C35H54O9 — CID 169491527

IUPAC(1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@H]2C[C@H]3[C@@H]4C=C5C(=O)C(C)C(O)CCC[C@H](CC)OC(=O)C[C@H]5[C@@H]4C=C(C)[C@@H]3C2)[C@@H]1OC
InChIInChI=1S/C35H54O9/c1-8-21-11-10-12-29(36)19(4)31(38)28-16-26-24(27(28)17-30(37)43-21)13-18(3)23-14-22(15-25(23)26)44-35-34(40-7)33(41-9-2)32(39-6)20(5)42-35/h13,16,19-27,29,32-36H,8-12,14-15,17H2,1-7H3/t19?,20-,21-,22+,23-,24+,25+,26+,27-,29?,32-,33+,34+,35-/m0/s1
InChIKeyQTDUHVNIJHBCHA-RAHJGPAHSA-N
MW618.81 g/mol
LogP4.79
Rot. Bonds7

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

(1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 169491527) has the molecular formula C35H54O9 and a molecular weight of 618.81 g/mol. Its IUPAC name is (1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

Compound Name(1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID169491527
Molecular FormulaC35H54O9
Molecular Weight618.81 g/mol
Exact Mass618.38
IUPAC Name(1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@H]2C[C@H]3[C@@H]4C=C5C(=O)C(C)C(O)CCC[C@H](CC)OC(=O)C[C@H]5[C@@H]4C=C(C)[C@@H]3C2)[C@@H]1OC
InChIInChI=1S/C35H54O9/c1-8-21-11-10-12-29(36)19(4)31(38)28-16-26-24(27(28)17-30(37)43-21)13-18(3)23-14-22(15-25(23)26)44-35-34(40-7)33(41-9-2)32(39-6)20(5)42-35/h13,16,19-27,29,32-36H,8-12,14-15,17H2,1-7H3/t19?,20-,21-,22+,23-,24+,25+,26+,27-,29?,32-,33+,34+,35-/m0/s1
InChIKeyQTDUHVNIJHBCHA-RAHJGPAHSA-N
XLogP4.79
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.81
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-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,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The IUPAC name of (1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 169491527) is (1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.
What is the SMILES notation for (1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The canonical SMILES for (1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@H]2C[C@H]3[C@@H]4C=C5C(=O)C(C)C(O)CCC[C@H](CC)OC(=O)C[C@H]5[C@@H]4C=C(C)[C@@H]3C2)[C@@H]1OC.
What is the InChIKey of (1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is QTDUHVNIJHBCHA-RAHJGPAHSA-N. The full InChI is InChI=1S/C35H54O9/c1-8-21-11-10-12-29(36)19(4)31(38)28-16-26-24(27(28)17-30(37)43-21)13-18(3)23-14-22(15-25(23)26)44-35-34(40-7)33(41-9-2)32(39-6)20(5)42-35/h13,16,19-27,29,32-36H,8-12,14-15,17H2,1-7H3/t19?,20-,21-,22+,23-,24+,25+,26+,27-,29?,32-,33+,34+,35-/m0/s1.
What are the key properties of (1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
(1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 618.81 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7S,9S,10S,19S)-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-15-hydroxy-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 169491527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).