3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

C23H32O4 — CID 162883288

IUPAC3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](O)C[C@H]1CC[C@@]13CC[C@@H](C4=CC(=O)OC4)[C@@](C)(CC[C@@H]12)C3=O
InChIInChI=1S/C23H32O4/c1-21-7-4-16(24)12-15(21)3-9-23-10-5-17(14-11-19(25)27-13-14)22(2,20(23)26)8-6-18(21)23/h11,15-18,24H,3-10,12-13H2,1-2H3/t15-,16+,17+,18-,21+,22-,23-/m1/s1
InChIKeyWLKITKZNBMSWFH-FMMDPEQGSA-N
MW372.51 g/mol
LogP3.81
Rot. Bonds1

About 3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one (PubChem CID 162883288) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
PubChem CID162883288
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
SMILESC[C@]12CC[C@H](O)C[C@H]1CC[C@@]13CC[C@@H](C4=CC(=O)OC4)[C@@](C)(CC[C@@H]12)C3=O
InChIInChI=1S/C23H32O4/c1-21-7-4-16(24)12-15(21)3-9-23-10-5-17(14-11-19(25)27-13-14)22(2,20(23)26)8-6-18(21)23/h11,15-18,24H,3-10,12-13H2,1-2H3/t15-,16+,17+,18-,21+,22-,23-/m1/s1
InChIKeyWLKITKZNBMSWFH-FMMDPEQGSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one with MolForge

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Related Compounds

3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 71307371
3-[(3S,10S,13R,14R,17S)-3-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 90049746
3-[(3S,5R,8R,9S,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70044206
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 5315154
3-[(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11870470
3-[(3S,5S,8S,9R,10S,12S,13R,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 124897612
3-[(3S,5R,8R,9S,10S,12R,13S,14S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 134692750
3-[(3R,5R,8R,9S,10S,12S,13S,14R,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99565307
3-[3-hydroxy-6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
CID 162973979
3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-7,13,18-trihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
CID 101321342
3-[(3R,5S,8R,9S,10S,13R,14R,17R)-3,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99601351
3-(3,7,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
CID 608594

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one?
The IUPAC name of 3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one (CID 162883288) is 3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one?
The canonical SMILES for 3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one is C[C@]12CC[C@H](O)C[C@H]1CC[C@@]13CC[C@@H](C4=CC(=O)OC4)[C@@](C)(CC[C@@H]12)C3=O.
What is the InChIKey of 3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one?
The InChIKey is WLKITKZNBMSWFH-FMMDPEQGSA-N. The full InChI is InChI=1S/C23H32O4/c1-21-7-4-16(24)12-15(21)3-9-23-10-5-17(14-11-19(25)27-13-14)22(2,20(23)26)8-6-18(21)23/h11,15-18,24H,3-10,12-13H2,1-2H3/t15-,16+,17+,18-,21+,22-,23-/m1/s1.
What are the key properties of 3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one?
3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one has a molecular weight of 372.51 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4R,6S,9S,10R,13R,14S)-6-hydroxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one is sourced from PubChem (CID 162883288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).