methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate

C23H32O7 — CID 139046763

IUPACmethyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
SMILESCCO[C@@]12C[C@H]3[C@@H](CC[C@H]4[C@]5(C(=O)OC)CCC[C@]34[C@H](O)OC5)[C@@H](C)C1=CC(=O)O2
InChIInChI=1S/C23H32O7/c1-4-29-23-11-16-14(13(2)15(23)10-18(24)30-23)6-7-17-21(19(25)27-3)8-5-9-22(16,17)20(26)28-12-21/h10,13-14,16-17,20,26H,4-9,11-12H2,1-3H3/t13-,14+,16+,17+,20-,21+,22+,23-/m1/s1
InChIKeyYYHHIADJWFSLJF-ZMZMHEISSA-N
MW420.50 g/mol
LogP2.56
Rot. Bonds3

About methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate

methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate (PubChem CID 139046763) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
PubChem CID139046763
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Namemethyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
SMILESCCO[C@@]12C[C@H]3[C@@H](CC[C@H]4[C@]5(C(=O)OC)CCC[C@]34[C@H](O)OC5)[C@@H](C)C1=CC(=O)O2
InChIInChI=1S/C23H32O7/c1-4-29-23-11-16-14(13(2)15(23)10-18(24)30-23)6-7-17-21(19(25)27-3)8-5-9-22(16,17)20(26)28-12-21/h10,13-14,16-17,20,26H,4-9,11-12H2,1-3H3/t13-,14+,16+,17+,20-,21+,22+,23-/m1/s1
InChIKeyYYHHIADJWFSLJF-ZMZMHEISSA-N
XLogP2.56
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-hydroxy-17-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
CID 177391618
dimethyl 10a-ethoxy-11b-formyl-7-methyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate
CID 162818944
methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
CID 122195851
methyl (1R,2S,9R,10S,13R,14R,17S)-17-methoxy-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate
CID 163047545
methyl (2S,9R,10S,13R,17S)-17-(2-hydroxyethoxy)-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate
CID 162641674
10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylic acid
CID 85305304
[4a-hydroxy-4-(hydroxymethyl)-10a-methoxy-4,7,11b-trimethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 72663717
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 11768947
methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate
CID 10609188
[(4aR,5R,6R,6aS,7S,10aS,11aR,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
CID 162993977
(4R,4aS,6R,6aR,7S,10aR,11aR,11bS)-6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CID 124870874
methyl (2S,3aR,6aS)-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
CID 11735560

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate?
The IUPAC name of methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate (CID 139046763) is methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate?
The canonical SMILES for methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate is CCO[C@@]12C[C@H]3[C@@H](CC[C@H]4[C@]5(C(=O)OC)CCC[C@]34[C@H](O)OC5)[C@@H](C)C1=CC(=O)O2.
What is the InChIKey of methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate?
The InChIKey is YYHHIADJWFSLJF-ZMZMHEISSA-N. The full InChI is InChI=1S/C23H32O7/c1-4-29-23-11-16-14(13(2)15(23)10-18(24)30-23)6-7-17-21(19(25)27-3)8-5-9-22(16,17)20(26)28-12-21/h10,13-14,16-17,20,26H,4-9,11-12H2,1-3H3/t13-,14+,16+,17+,20-,21+,22+,23-/m1/s1.
What are the key properties of methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate?
methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate has a molecular weight of 420.50 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R,9R,10S,13R,14R,17R)-4-ethoxy-17-hydroxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate is sourced from PubChem (CID 139046763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).