[(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

C25H36O7 — CID 162982755

IUPAC[(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
InChIInChI=1S/C25H36O7/c1-13(26)32-19-11-25(30)18-5-4-15-9-16(27)10-20(28)24(15,3)17(18)6-7-23(25,2)22(19)14-8-21(29)31-12-14/h8,15-20,22,27-28,30H,4-7,9-12H2,1-3H3/t15-,16-,17+,18-,19+,20-,22+,23-,24+,25+/m1/s1
InChIKeyMRSYLGMKONMJAQ-TWLJCMNZSA-N
MW448.56 g/mol
LogP2.12
Rot. Bonds2

About [(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

[(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 162982755) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID162982755
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name[(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
InChIInChI=1S/C25H36O7/c1-13(26)32-19-11-25(30)18-5-4-15-9-16(27)10-20(28)24(15,3)17(18)6-7-23(25,2)22(19)14-8-21(29)31-12-14/h8,15-20,22,27-28,30H,4-7,9-12H2,1-3H3/t15-,16-,17+,18-,19+,20-,22+,23-,24+,25+/m1/s1
InChIKeyMRSYLGMKONMJAQ-TWLJCMNZSA-N
XLogP2.12
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 162982755) is [(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1.
What is the InChIKey of [(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is MRSYLGMKONMJAQ-TWLJCMNZSA-N. The full InChI is InChI=1S/C25H36O7/c1-13(26)32-19-11-25(30)18-5-4-15-9-16(27)10-20(28)24(15,3)17(18)6-7-23(25,2)22(19)14-8-21(29)31-12-14/h8,15-20,22,27-28,30H,4-7,9-12H2,1-3H3/t15-,16-,17+,18-,19+,20-,22+,23-,24+,25+/m1/s1.
What are the key properties of [(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
[(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 448.56 g/mol, XLogP of 2.12, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 162982755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).