(1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione

C26H32O7 — CID 163051739

IUPAC(1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione
SMILESCC1(C)C(=O)[C@H]2O[C@@H]2[C@]2(C)C1C[C@H](O)[C@@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312
InChIInChI=1S/C26H32O7/c1-22(2)14-10-15(27)25(5)13(24(14,4)19-16(31-19)17(22)28)6-8-23(3)18(12-7-9-30-11-12)32-21(29)20-26(23,25)33-20/h7,9,11,13-16,18-20,27H,6,8,10H2,1-5H3/t13-,14?,15+,16-,18+,19+,20-,23-,24+,25-,26-/m1/s1
InChIKeyUIUKQADPLSFRBN-BSBWPLKFSA-N
MW456.54 g/mol
LogP3.20
Rot. Bonds1

About (1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione

(1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione (PubChem CID 163051739) has the molecular formula C26H32O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is (1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione.

Molecular Properties

Compound Name(1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione
PubChem CID163051739
Molecular FormulaC26H32O7
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Name(1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione
SMILESCC1(C)C(=O)[C@H]2O[C@@H]2[C@]2(C)C1C[C@H](O)[C@@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312
InChIInChI=1S/C26H32O7/c1-22(2)14-10-15(27)25(5)13(24(14,4)19-16(31-19)17(22)28)6-8-23(3)18(12-7-9-30-11-12)32-21(29)20-26(23,25)33-20/h7,9,11,13-16,18-20,27H,6,8,10H2,1-5H3/t13-,14?,15+,16-,18+,19+,20-,23-,24+,25-,26-/m1/s1
InChIKeyUIUKQADPLSFRBN-BSBWPLKFSA-N
XLogP3.20
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione 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

7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16,20-trione
CID 74192889
(1R,2R,4R,7S,8R,11S,12S,17R,19R)-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione
CID 162956545
[(1S,2S,8S,12R)-13-acetyloxy-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate
CID 16757925
(1S,2R,4S,7R,8S,12R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione
CID 90661950
[(1S,7S,8S,12S,13S,15R,19R)-13-acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 6708634
(1S,2S,4R,7S,8S,11R,12S,13S,18R,20R)-7-(furan-3-yl)-13,20-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,19-trione
CID 162990018
(1R,7S,8S,12S,13S,15R)-7-(furan-3-yl)-13,15-dihydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-5,19-dione
CID 6708618
[(1S,2R,4S,7S,8S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101362570
(1R,2R,4S,7S,8S,11S,12R,13S,18S)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 162987736
[(1S,2S,4R,7S,8S,11R,12S,15R,17S,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 163051497
[(1S,2R,4S,12S,15R,19R)-7-(furan-3-yl)-1,8,12,13,15,16,16-heptamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 58100828
methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate
CID 163088182

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione?
The IUPAC name of (1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione (CID 163051739) is (1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione.
What is the SMILES notation for (1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione?
The canonical SMILES for (1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione is CC1(C)C(=O)[C@H]2O[C@@H]2[C@]2(C)C1C[C@H](O)[C@@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312.
What is the InChIKey of (1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione?
The InChIKey is UIUKQADPLSFRBN-BSBWPLKFSA-N. The full InChI is InChI=1S/C26H32O7/c1-22(2)14-10-15(27)25(5)13(24(14,4)19-16(31-19)17(22)28)6-8-23(3)18(12-7-9-30-11-12)32-21(29)20-26(23,25)33-20/h7,9,11,13-16,18-20,27H,6,8,10H2,1-5H3/t13-,14?,15+,16-,18+,19+,20-,23-,24+,25-,26-/m1/s1.
What are the key properties of (1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione?
(1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione has a molecular weight of 456.54 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,7S,8R,11R,12S,13R,15S,20S)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.02,4.02,8.012,18.013,15]icosane-5,16-dione is sourced from PubChem (CID 163051739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).