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

C22H30O7 — CID 177391618

IUPACmethyl (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
SMILESCOC(=O)[C@@]12CCC[C@]3([C@H](OC)OC1)[C@H]1C[C@@]4(O)OC(=O)C=C4[C@H](C)[C@@H]1CC[C@@H]23
InChIInChI=1S/C22H30O7/c1-12-13-5-6-16-20(18(24)26-2)7-4-8-21(16,19(27-3)28-11-20)15(13)10-22(25)14(12)9-17(23)29-22/h9,12-13,15-16,19,25H,4-8,10-11H2,1-3H3/t12-,13+,15+,16+,19-,20+,21+,22-/m1/s1
InChIKeyGJDAXZPWDDXJPP-QCBFPBGDSA-N
MW406.48 g/mol
LogP2.17
Rot. Bonds2

About 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

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 (PubChem CID 177391618) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID177391618
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]12CCC[C@]3([C@H](OC)OC1)[C@H]1C[C@@]4(O)OC(=O)C=C4[C@H](C)[C@@H]1CC[C@@H]23
InChIInChI=1S/C22H30O7/c1-12-13-5-6-16-20(18(24)26-2)7-4-8-21(16,19(27-3)28-11-20)15(13)10-22(25)14(12)9-17(23)29-22/h9,12-13,15-16,19,25H,4-8,10-11H2,1-3H3/t12-,13+,15+,16+,19-,20+,21+,22-/m1/s1
InChIKeyGJDAXZPWDDXJPP-QCBFPBGDSA-N
XLogP2.17
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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 (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
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
[(1S,4aR,6aS,7R,10aR,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] 3-phenylpropanoate
CID 102502318
(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
[(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
CID 132541427
(4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CID 102360380
[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
(4a,6,10a-trihydroxy-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 75110970

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12CCC[C@]3([C@H](OC)OC1)[C@H]1C[C@@]4(O)OC(=O)C=C4[C@H](C)[C@@H]1CC[C@@H]23.
What is the InChIKey of 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?
The InChIKey is GJDAXZPWDDXJPP-QCBFPBGDSA-N. The full InChI is InChI=1S/C22H30O7/c1-12-13-5-6-16-20(18(24)26-2)7-4-8-21(16,19(27-3)28-11-20)15(13)10-22(25)14(12)9-17(23)29-22/h9,12-13,15-16,19,25H,4-8,10-11H2,1-3H3/t12-,13+,15+,16+,19-,20+,21+,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 406.48 g/mol, XLogP of 2.17, 2 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-hydroxy-17-methoxy-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 177391618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).