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

C31H49NO2 — CID 155396096

IUPAC1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone
SMILESC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4C(=O)CNC4C5CC6CC4CC(O)(C6)C5)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C31H49NO2/c1-18-3-5-23-20(11-18)4-6-25-24(23)9-10-30(2)26(25)7-8-27(30)28(33)17-32-29-21-12-19-13-22(29)16-31(34,14-19)15-21/h18-27,29,32,34H,3-17H2,1-2H3/t18-,19?,20+,21?,22?,23-,24?,25+,26?,27+,29?,30-,31?/m0/s1
InChIKeyXWTGEXVANOJNJN-XLJBCBQISA-N
MW467.74 g/mol
LogP5.99
Rot. Bonds4

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

1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone (PubChem CID 155396096) has the molecular formula C31H49NO2 and a molecular weight of 467.74 g/mol. Its IUPAC name is 1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone.

Molecular Properties

Compound Name1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone
PubChem CID155396096
Molecular FormulaC31H49NO2
Molecular Weight467.74 g/mol
Exact Mass467.38
IUPAC Name1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone
SMILESC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4C(=O)CNC4C5CC6CC4CC(O)(C6)C5)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C31H49NO2/c1-18-3-5-23-20(11-18)4-6-25-24(23)9-10-30(2)26(25)7-8-27(30)28(33)17-32-29-21-12-19-13-22(29)16-31(34,14-19)15-21/h18-27,29,32,34H,3-17H2,1-2H3/t18-,19?,20+,21?,22?,23-,24?,25+,26?,27+,29?,30-,31?/m0/s1
InChIKeyXWTGEXVANOJNJN-XLJBCBQISA-N
XLogP5.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(methoxymethylamino)ethanone
CID 154649669
2-bromo-1-[(3S,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166839719
3-(dimethylamino)-1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 154969108
2-[amino(methyl)amino]-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 155007150
1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 155395267
4-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]piperazine-1-carbaldehyde;N-methylmethanamine
CID 144732762
1-[(3R,8R,9R,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]propan-1-one
CID 162747360
2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123282813
(8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 170198665
(Z)-2-amino-3-[amino-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]amino]prop-2-enamide;ethane
CID 144966371
2-bromo-1-[(2S,5R,11R,15S,16S)-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 135176504
3,13-dimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 134175647

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone?
The IUPAC name of 1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone (CID 155396096) is 1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone.
What is the SMILES notation for 1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone?
The canonical SMILES for 1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone is C[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4C(=O)CNC4C5CC6CC4CC(O)(C6)C5)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of 1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone?
The InChIKey is XWTGEXVANOJNJN-XLJBCBQISA-N. The full InChI is InChI=1S/C31H49NO2/c1-18-3-5-23-20(11-18)4-6-25-24(23)9-10-30(2)26(25)7-8-27(30)28(33)17-32-29-21-12-19-13-22(29)16-31(34,14-19)15-21/h18-27,29,32,34H,3-17H2,1-2H3/t18-,19?,20+,21?,22?,23-,24?,25+,26?,27+,29?,30-,31?/m0/s1.
What are the key properties of 1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone?
1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone has a molecular weight of 467.74 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-[(5-hydroxy-2-adamantyl)amino]ethanone is sourced from PubChem (CID 155396096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).