(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

C21H18O9 — CID 162999791

IUPAC(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
SMILESCCO[C@H]1OC(=O)c2c(O)c(C)c3c(c21)Oc1c(C=O)c(OC)cc(C)c1C(=O)O3
InChIInChI=1S/C21H18O9/c1-5-27-21-14-13(20(25)30-21)15(23)9(3)16-18(14)28-17-10(7-22)11(26-4)6-8(2)12(17)19(24)29-16/h6-7,21,23H,5H2,1-4H3/t21-/m0/s1
InChIKeyMVXUYXFLAIPLJT-NRFANRHFSA-N
MW414.37 g/mol
LogP3.36
Rot. Bonds4

About (17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde (PubChem CID 162999791) has the molecular formula C21H18O9 and a molecular weight of 414.37 g/mol. Its IUPAC name is (17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde.

Molecular Properties

Compound Name(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
PubChem CID162999791
Molecular FormulaC21H18O9
Molecular Weight414.37 g/mol
Exact Mass414.10
IUPAC Name(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
SMILESCCO[C@H]1OC(=O)c2c(O)c(C)c3c(c21)Oc1c(C=O)c(OC)cc(C)c1C(=O)O3
InChIInChI=1S/C21H18O9/c1-5-27-21-14-13(20(25)30-21)15(23)9(3)16-18(14)28-17-10(7-22)11(26-4)6-8(2)12(17)19(24)29-16/h6-7,21,23H,5H2,1-4H3/t21-/m0/s1
InChIKeyMVXUYXFLAIPLJT-NRFANRHFSA-N
XLogP3.36
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde with MolForge

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Related Compounds

(17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
CID 162941230
[(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate
CID 51398152
13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde
CID 118343578
ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
CID 14727691
4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 59402400
8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one
CID 14825968
(E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid
CID 100950189
4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 142792751
methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate
CID 162815946
2,8-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 162952176
8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 162913244
1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid
CID 132553223

Frequently Asked Questions

What is the IUPAC name of (17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde?
The IUPAC name of (17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde (CID 162999791) is (17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde.
What is the SMILES notation for (17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde?
The canonical SMILES for (17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde is CCO[C@H]1OC(=O)c2c(O)c(C)c3c(c21)Oc1c(C=O)c(OC)cc(C)c1C(=O)O3.
What is the InChIKey of (17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde?
The InChIKey is MVXUYXFLAIPLJT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18O9/c1-5-27-21-14-13(20(25)30-21)15(23)9(3)16-18(14)28-17-10(7-22)11(26-4)6-8(2)12(17)19(24)29-16/h6-7,21,23H,5H2,1-4H3/t21-/m0/s1.
What are the key properties of (17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde?
(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde has a molecular weight of 414.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde is sourced from PubChem (CID 162999791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).