[(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate

C23H28O7 — CID 170238232

IUPAC[(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1[C@H]2O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2CC1C2=C(CC[C@@]13C)C(=O)OC2
InChIInChI=1S/C23H28O7/c1-3-4-5-6-15(24)27-18-16-17(28-16)19-23(30-19)21(2)8-7-11-12(10-26-20(11)25)13(21)9-14-22(18,23)29-14/h13-14,16-19H,3-10H2,1-2H3/t13?,14-,16-,17+,18+,19-,21-,22+,23+/m0/s1
InChIKeyQGUJUZOJUDZMKV-PCDJUGDCSA-N
MW416.47 g/mol
LogP2.21
Rot. Bonds5

About [(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate

[(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate (PubChem CID 170238232) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is [(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate.

Molecular Properties

Compound Name[(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate
PubChem CID170238232
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name[(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1[C@H]2O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2CC1C2=C(CC[C@@]13C)C(=O)OC2
InChIInChI=1S/C23H28O7/c1-3-4-5-6-15(24)27-18-16-17(28-16)19-23(30-19)21(2)8-7-11-12(10-26-20(11)25)13(21)9-14-22(18,23)29-14/h13-14,16-19H,3-10H2,1-2H3/t13?,14-,16-,17+,18+,19-,21-,22+,23+/m0/s1
InChIKeyQGUJUZOJUDZMKV-PCDJUGDCSA-N
XLogP2.21
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate 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

[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] undecanoate
CID 164627217
[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] heptanoate
CID 170238219
[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] pentanoate
CID 170238231
4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid
CID 162736993
sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate
CID 74083270
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
CID 131875570
2,2-dimethyl-4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
CID 156848903
(1S,2S,4S,5S,7R,8S,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 122695865
4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 174135251
(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 176519917
(1S,2S,4S,5S,7R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 155936984
8-methoxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 121297650

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate?
The IUPAC name of [(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate (CID 170238232) is [(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate.
What is the SMILES notation for [(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate?
The canonical SMILES for [(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate is CCCCCC(=O)O[C@@H]1[C@H]2O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2CC1C2=C(CC[C@@]13C)C(=O)OC2.
What is the InChIKey of [(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate?
The InChIKey is QGUJUZOJUDZMKV-PCDJUGDCSA-N. The full InChI is InChI=1S/C23H28O7/c1-3-4-5-6-15(24)27-18-16-17(28-16)19-23(30-19)21(2)8-7-11-12(10-26-20(11)25)13(21)9-14-22(18,23)29-14/h13-14,16-19H,3-10H2,1-2H3/t13?,14-,16-,17+,18+,19-,21-,22+,23+/m0/s1.
What are the key properties of [(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate?
[(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate has a molecular weight of 416.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate is sourced from PubChem (CID 170238232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).