3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one

C23H36O5 — CID 129118366

IUPAC3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one
SMILESC[C@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@@H](O)C[C@H](O)[C@@H]1C1=CC(=O)OC1
InChIInChI=1S/C23H36O5/c1-13-3-6-18-17(5-4-15-10-16(24)7-8-23(15,18)2)19(25)11-20(26)22(13)14-9-21(27)28-12-14/h9,13,15-20,22,24-26H,3-8,10-12H2,1-2H3/t13-,15+,16-,17+,18-,19-,20-,22-,23-/m0/s1
InChIKeyLPCUMEBRHHFJQY-GQMJIEOKSA-N
MW392.54 g/mol
LogP2.82
Rot. Bonds1

About 3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one

3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one (PubChem CID 129118366) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one
PubChem CID129118366
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one
SMILESC[C@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@@H](O)C[C@H](O)[C@@H]1C1=CC(=O)OC1
InChIInChI=1S/C23H36O5/c1-13-3-6-18-17(5-4-15-10-16(24)7-8-23(15,18)2)19(25)11-20(26)22(13)14-9-21(27)28-12-14/h9,13,15-20,22,24-26H,3-8,10-12H2,1-2H3/t13-,15+,16-,17+,18-,19-,20-,22-,23-/m0/s1
InChIKeyLPCUMEBRHHFJQY-GQMJIEOKSA-N
XLogP2.82
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one 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

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,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,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,5R,10S,13R,14S,16S)-3,14,16-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 70882271
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,5S,8S,9R,10S,13R,14S,16R,17S)-3,14,16-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 124747095
3-[(3R,5S,8S,9R,10R,13R,14S,16R,17S)-3,14,16-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 1023655
3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-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 99564906
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-[(1R)-1-[(1S,2R,4aS,4bS,7S,8aR,10aR)-1,7-dihydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propyl]-2H-furan-5-one
CID 67574839

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one?
The IUPAC name of 3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one (CID 129118366) is 3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one?
The canonical SMILES for 3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one is C[C@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)[C@@H](O)C[C@H](O)[C@@H]1C1=CC(=O)OC1.
What is the InChIKey of 3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one?
The InChIKey is LPCUMEBRHHFJQY-GQMJIEOKSA-N. The full InChI is InChI=1S/C23H36O5/c1-13-3-6-18-17(5-4-15-10-16(24)7-8-23(15,18)2)19(25)11-20(26)22(13)14-9-21(27)28-12-14/h9,13,15-20,22,24-26H,3-8,10-12H2,1-2H3/t13-,15+,16-,17+,18-,19-,20-,22-,23-/m0/s1.
What are the key properties of 3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one?
3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one has a molecular weight of 392.54 g/mol, XLogP of 2.82, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,5S,7R,10R,11S,13S,14S,15S)-5,11,13-trihydroxy-2,15-dimethyl-14-tricyclo[8.7.0.02,7]heptadecanyl]-2H-furan-5-one is sourced from PubChem (CID 129118366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).