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

C21H35NO3 — CID 123614472

IUPAC1-(14-amino-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC(=O)C1CCC2(N)C3CCC4CC(O)CCC4(C)C3C(O)CC12C
InChIInChI=1S/C21H35NO3/c1-12(23)15-7-9-21(22)16-5-4-13-10-14(24)6-8-19(13,2)18(16)17(25)11-20(15,21)3/h13-18,24-25H,4-11,22H2,1-3H3
InChIKeyXKMVYIVKHCADMP-UHFFFAOYSA-N
MW349.52 g/mol
LogP2.65
Rot. Bonds1

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

1-(14-amino-3,11-dihydroxy-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 123614472) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-(14-amino-3,11-dihydroxy-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-(14-amino-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID123614472
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name1-(14-amino-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC(=O)C1CCC2(N)C3CCC4CC(O)CCC4(C)C3C(O)CC12C
InChIInChI=1S/C21H35NO3/c1-12(23)15-7-9-21(22)16-5-4-13-10-14(24)6-8-19(13,2)18(16)17(25)11-20(15,21)3/h13-18,24-25H,4-11,22H2,1-3H3
InChIKeyXKMVYIVKHCADMP-UHFFFAOYSA-N
XLogP2.65
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(14-amino-3,11-dihydroxy-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

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Related Compounds

(3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-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 174372896
1-[(3S,5R,7R,8S,9S,10S,11R,13S,14S,17S)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154734439
(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70520932
1-[(3R,5R,8R,9R,10R,13S,14S,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]ethanone
CID 40768279
1-[(3R,5S,8S,9R,10R,13R,14S,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]ethanone
CID 163335521
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-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]ethanone
CID 7002334
1-[(5R,10R,13S,14S)-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]ethanone
CID 16757968
1-[(3R,5R,8S,9R,10R,13R,14R,17R)-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]ethanone
CID 100932874
1-[(3R,5S,8S,9S,10S,11R,13S,14S,16R,17R)-3,11,17-trihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 7213433
ethane;1-[(8R,10S,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]ethanone
CID 145168866
1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-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]ethanone;ethane
CID 167482394
1-[(3S,3aS,5bS,8R,9aR)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethanone
CID 15940314

Frequently Asked Questions

What is the IUPAC name of 1-(14-amino-3,11-dihydroxy-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-(14-amino-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone (CID 123614472) is 1-(14-amino-3,11-dihydroxy-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-(14-amino-3,11-dihydroxy-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-(14-amino-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone is CC(=O)C1CCC2(N)C3CCC4CC(O)CCC4(C)C3C(O)CC12C.
What is the InChIKey of 1-(14-amino-3,11-dihydroxy-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 XKMVYIVKHCADMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3/c1-12(23)15-7-9-21(22)16-5-4-13-10-14(24)6-8-19(13,2)18(16)17(25)11-20(15,21)3/h13-18,24-25H,4-11,22H2,1-3H3.
What are the key properties of 1-(14-amino-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
1-(14-amino-3,11-dihydroxy-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 349.52 g/mol, XLogP of 2.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(14-amino-3,11-dihydroxy-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 123614472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).