1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C28H47NO5 — CID 163067446

IUPAC1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1N
InChIInChI=1S/C28H47NO5/c1-16(30)20-10-13-28(31)22-7-6-18-14-19(34-24-15-23(32-5)25(29)17(2)33-24)8-11-26(18,3)21(22)9-12-27(20,28)4/h17-25,31H,6-15,29H2,1-5H3/t17-,18+,19+,20-,21+,22-,23-,24+,25-,26+,27-,28+/m1/s1
InChIKeyXNPZZOKPHOMJPJ-SGWIWNNSSA-N
MW477.69 g/mol
LogP4.21
Rot. Bonds4

About 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 163067446) has the molecular formula C28H47NO5 and a molecular weight of 477.69 g/mol. Its IUPAC name is 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID163067446
Molecular FormulaC28H47NO5
Molecular Weight477.69 g/mol
Exact Mass477.35
IUPAC Name1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1N
InChIInChI=1S/C28H47NO5/c1-16(30)20-10-13-28(31)22-7-6-18-14-19(34-24-15-23(32-5)25(29)17(2)33-24)8-11-26(18,3)21(22)9-12-27(20,28)4/h17-25,31H,6-15,29H2,1-5H3/t17-,18+,19+,20-,21+,22-,23-,24+,25-,26+,27-,28+/m1/s1
InChIKeyXNPZZOKPHOMJPJ-SGWIWNNSSA-N
XLogP4.21
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone 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

1-[(3S,5S,8S,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 162986103
3-[(3S,10S,13R,14S)-3-[(2R,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 23304436
1-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 138393966
1-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 162924525
3-[(3S,5R)-14-hydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 23304696
3-[(3S,5S,8S,9R,10S,13R,14S,17S)-14-hydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 124936381
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 16756311
[(3S,5R,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 23304544
[(3S,5R,8R,9S,10S,13R,14S,16S)-14-hydroxy-3-[(2R,4R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 174255912
[(2R,3R,4S,6R)-3-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-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-3-yl]oxy]-2-methyloxan-4-yl] acetate
CID 11961868
3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 5043208
(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-(nitromethyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
CID 70690848

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 163067446) is 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1N.
What is the InChIKey of 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is XNPZZOKPHOMJPJ-SGWIWNNSSA-N. The full InChI is InChI=1S/C28H47NO5/c1-16(30)20-10-13-28(31)22-7-6-18-14-19(34-24-15-23(32-5)25(29)17(2)33-24)8-11-26(18,3)21(22)9-12-27(20,28)4/h17-25,31H,6-15,29H2,1-5H3/t17-,18+,19+,20-,21+,22-,23-,24+,25-,26+,27-,28+/m1/s1.
What are the key properties of 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 477.69 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 163067446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).