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

C27H45NO3 — CID 163728551

IUPAC2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@@]1(O)CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](C(=O)CN5CCC(O)CC5)CC[C@H]4[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C27H45NO3/c1-25-11-6-20-19(21(25)8-12-26(2,31)17-25)7-13-27(3)22(20)4-5-23(27)24(30)16-28-14-9-18(29)10-15-28/h18-23,29,31H,4-17H2,1-3H3/t19-,20+,21+,22-,23+,25+,26+,27-/m0/s1
InChIKeyKXQUUUYKGALJIS-MGZHJWETSA-N
MW431.66 g/mol
LogP4.42
Rot. Bonds3

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

2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 163728551) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID163728551
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@@]1(O)CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](C(=O)CN5CCC(O)CC5)CC[C@H]4[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C27H45NO3/c1-25-11-6-20-19(21(25)8-12-26(2,31)17-25)7-13-27(3)22(20)4-5-23(27)24(30)16-28-14-9-18(29)10-15-28/h18-23,29,31H,4-17H2,1-3H3/t19-,20+,21+,22-,23+,25+,26+,27-/m0/s1
InChIKeyKXQUUUYKGALJIS-MGZHJWETSA-N
XLogP4.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.66
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-[2-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 147515304
1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 123985133
1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone
CID 130318903
1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 146631548
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone;piperidine
CID 159203472
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-piperidin-1-ylethanone;methane;piperidine
CID 157223517
1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-piperazin-1-ylethanone
CID 144732787
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propylpiperazin-1-yl)ethanone;1-propylpiperazine
CID 161458578
1-[(1R,3aR,5aS,6S,10aS)-1-hydroxy-1,5a-dimethyl-2,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-pyrazol-1-ylethanone
CID 165371741
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 122471545
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 71553423
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrrolidin-1-ylethanone
CID 101423979

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 163728551) is 2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is C[C@@]1(O)CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](C(=O)CN5CCC(O)CC5)CC[C@H]4[C@@H]3CC[C@]2(C)C1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is KXQUUUYKGALJIS-MGZHJWETSA-N. The full InChI is InChI=1S/C27H45NO3/c1-25-11-6-20-19(21(25)8-12-26(2,31)17-25)7-13-27(3)22(20)4-5-23(27)24(30)16-28-14-9-18(29)10-15-28/h18-23,29,31H,4-17H2,1-3H3/t19-,20+,21+,22-,23+,25+,26+,27-/m0/s1.
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 431.66 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-1-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 163728551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).