3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C26H41NO3 — CID 11538920

IUPAC3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CC=C4CC(O)(CNC5CCC(O)CC5)CCC43C)C1CCC2=O
InChIInChI=1S/C26H41NO3/c1-24-13-14-26(30,16-27-18-4-6-19(28)7-5-18)15-17(24)3-8-20-21-9-10-23(29)25(21,2)12-11-22(20)24/h3,18-22,27-28,30H,4-16H2,1-2H3
InChIKeyMDAWZMJGIYNMOS-UHFFFAOYSA-N
MW415.62 g/mol
LogP4.14
Rot. Bonds3

About 3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 11538920) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is 3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID11538920
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CC=C4CC(O)(CNC5CCC(O)CC5)CCC43C)C1CCC2=O
InChIInChI=1S/C26H41NO3/c1-24-13-14-26(30,16-27-18-4-6-19(28)7-5-18)15-17(24)3-8-20-21-9-10-23(29)25(21,2)12-11-22(20)24/h3,18-22,27-28,30H,4-16H2,1-2H3
InChIKeyMDAWZMJGIYNMOS-UHFFFAOYSA-N
XLogP4.14
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

3-benzyl-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11689396
(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane
CID 144728637
3-[[(3-chlorophenyl)methylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;2-ethyl-3-[6-hydroxy-6-[(2-methoxyethylamino)methyl]-8a-methyl-1,2,3,5,7,8-hexahydronaphthalen-2-yl]-2-methylcyclopentan-1-one;3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 160610910
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67639981
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
sodium;hydride;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;sulfuric acid
CID 173013746
(8R,9R,10R,13S,14S)-3-hydroxy-1,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 57254931
(3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 90025916
(3S,8R,9R,10S,13S,14R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7060877

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of 3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 11538920) is 3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for 3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is CC12CCC3C(CC=C4CC(O)(CNC5CCC(O)CC5)CCC43C)C1CCC2=O.
What is the InChIKey of 3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is MDAWZMJGIYNMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO3/c1-24-13-14-26(30,16-27-18-4-6-19(28)7-5-18)15-17(24)3-8-20-21-9-10-23(29)25(21,2)12-11-22(20)24/h3,18-22,27-28,30H,4-16H2,1-2H3.
What are the key properties of 3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 415.62 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[[(4-hydroxycyclohexyl)amino]methyl]-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11538920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).