4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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

C24H26O9 — CID 170240214

IUPAC4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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
SMILESC=C(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1CC1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CCC(=O)O
InChIInChI=1S/C24H26O9/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26/h13-14,17-18,20H,1,4-9H2,2-3H3,(H,25,26)/t13?,14-,17-,18-,20+,21-,22-,23+,24+/m0/s1
InChIKeyOYPWWEKEHIDOQH-VHMFWODRSA-N
MW458.46 g/mol
LogP1.44
Rot. Bonds5

About 4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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

4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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 (PubChem CID 170240214) has the molecular formula C24H26O9 and a molecular weight of 458.46 g/mol. Its IUPAC name is 4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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.

Molecular Properties

Compound Name4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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
PubChem CID170240214
Molecular FormulaC24H26O9
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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
SMILESC=C(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1CC1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CCC(=O)O
InChIInChI=1S/C24H26O9/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26/h13-14,17-18,20H,1,4-9H2,2-3H3,(H,25,26)/t13?,14-,17-,18-,20+,21-,22-,23+,24+/m0/s1
InChIKeyOYPWWEKEHIDOQH-VHMFWODRSA-N
XLogP1.44
TPSA127.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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?
The IUPAC name of 4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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 170240214) is 4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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.
What is the SMILES notation for 4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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?
The canonical SMILES for 4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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 is C=C(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1CC1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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?
The InChIKey is OYPWWEKEHIDOQH-VHMFWODRSA-N. The full InChI is InChI=1S/C24H26O9/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26/h13-14,17-18,20H,1,4-9H2,2-3H3,(H,25,26)/t13?,14-,17-,18-,20+,21-,22-,23+,24+/m0/s1.
What are the key properties of 4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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?
4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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 has a molecular weight of 458.46 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-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 is sourced from PubChem (CID 170240214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).