1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one

C28H42O9 — CID 130179021

IUPAC1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one
SMILESC=C1C[C@H](CCC(=O)C[C@H]2O[C@@H]3C(O[C@H]4CC[C@H](CC(=O)C[C@@H]5CCOC5)O[C@@H]4[C@@H]3O)[C@H]2O)O[C@H]1CC
InChIInChI=1S/C28H42O9/c1-3-21-15(2)10-19(34-21)5-4-17(29)13-23-24(31)27-28(37-23)25(32)26-22(36-27)7-6-20(35-26)12-18(30)11-16-8-9-33-14-16/h16,19-28,31-32H,2-14H2,1H3/t16-,19-,20+,21-,22-,23+,24-,25-,26-,27?,28-/m0/s1
InChIKeyAHCSJQOSWQSZCB-JPDSRITDSA-N
MW522.64 g/mol
LogP2.04
Rot. Bonds10

About 1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one

1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one (PubChem CID 130179021) has the molecular formula C28H42O9 and a molecular weight of 522.64 g/mol. Its IUPAC name is 1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one.

Molecular Properties

Compound Name1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one
PubChem CID130179021
Molecular FormulaC28H42O9
Molecular Weight522.64 g/mol
Exact Mass522.28
IUPAC Name1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one
SMILESC=C1C[C@H](CCC(=O)C[C@H]2O[C@@H]3C(O[C@H]4CC[C@H](CC(=O)C[C@@H]5CCOC5)O[C@@H]4[C@@H]3O)[C@H]2O)O[C@H]1CC
InChIInChI=1S/C28H42O9/c1-3-21-15(2)10-19(34-21)5-4-17(29)13-23-24(31)27-28(37-23)25(32)26-22(36-27)7-6-20(35-26)12-18(30)11-16-8-9-33-14-16/h16,19-28,31-32H,2-14H2,1H3/t16-,19-,20+,21-,22-,23+,24-,25-,26-,27?,28-/m0/s1
InChIKeyAHCSJQOSWQSZCB-JPDSRITDSA-N
XLogP2.04
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one?
The IUPAC name of 1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one (CID 130179021) is 1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one.
What is the SMILES notation for 1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one?
The canonical SMILES for 1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one is C=C1C[C@H](CCC(=O)C[C@H]2O[C@@H]3C(O[C@H]4CC[C@H](CC(=O)C[C@@H]5CCOC5)O[C@@H]4[C@@H]3O)[C@H]2O)O[C@H]1CC.
What is the InChIKey of 1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one?
The InChIKey is AHCSJQOSWQSZCB-JPDSRITDSA-N. The full InChI is InChI=1S/C28H42O9/c1-3-21-15(2)10-19(34-21)5-4-17(29)13-23-24(31)27-28(37-23)25(32)26-22(36-27)7-6-20(35-26)12-18(30)11-16-8-9-33-14-16/h16,19-28,31-32H,2-14H2,1H3/t16-,19-,20+,21-,22-,23+,24-,25-,26-,27?,28-/m0/s1.
What are the key properties of 1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one?
1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one has a molecular weight of 522.64 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-11-[2-oxo-3-[(3S)-oxolan-3-yl]propyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-4-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]butan-2-one is sourced from PubChem (CID 130179021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).