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

C76H116ClN3O8 — CID 160610910

IUPAC3-[[(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
SMILESCC12CCC3C(CC=C4CC(O)(CNC5CCC(O)CC5)CCC43C)C1CCC2=O.CC12CCC3C(CC=C4CC(O)(CNCc5cccc(Cl)c5)CCC43C)C1CCC2=O.CCC1(C)C(=O)CCC1C1CC=C2CC(O)(CNCCOC)CCC2(C)C1
InChIInChI=1S/C27H36ClNO2.C26H41NO3.C23H39NO3/c1-25-12-13-27(31,17-29-16-18-4-3-5-20(28)14-18)15-19(25)6-7-21-22-8-9-24(30)26(22,2)11-10-23(21)25;1-24-13-14-26(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;1-5-22(3)19(8-9-20(22)25)17-6-7-18-15-23(26,16-24-12-13-27-4)11-10-21(18,2)14-17/h3-6,14,21-23,29,31H,7-13,15-17H2,1-2H3;3,18-22,27-28,30H,4-16H2,1-2H3;7,17,19,24,26H,5-6,8-16H2,1-4H3
InChIKeyRFMPPYWBBXPYHN-UHFFFAOYSA-N
MW1235.23 g/mol
LogP13.71
Rot. Bonds14

About 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

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 (PubChem CID 160610910) has the molecular formula C76H116ClN3O8 and a molecular weight of 1235.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID160610910
Molecular FormulaC76H116ClN3O8
Molecular Weight1235.23 g/mol
Exact Mass1233.85
IUPAC Name3-[[(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
SMILESCC12CCC3C(CC=C4CC(O)(CNC5CCC(O)CC5)CCC43C)C1CCC2=O.CC12CCC3C(CC=C4CC(O)(CNCc5cccc(Cl)c5)CCC43C)C1CCC2=O.CCC1(C)C(=O)CCC1C1CC=C2CC(O)(CNCCOC)CCC2(C)C1
InChIInChI=1S/C27H36ClNO2.C26H41NO3.C23H39NO3/c1-25-12-13-27(31,17-29-16-18-4-3-5-20(28)14-18)15-19(25)6-7-21-22-8-9-24(30)26(22,2)11-10-23(21)25;1-24-13-14-26(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;1-5-22(3)19(8-9-20(22)25)17-6-7-18-15-23(26,16-24-12-13-27-4)11-10-21(18,2)14-17/h3-6,14,21-23,29,31H,7-13,15-17H2,1-2H3;3,18-22,27-28,30H,4-16H2,1-2H3;7,17,19,24,26H,5-6,8-16H2,1-4H3
InChIKeyRFMPPYWBBXPYHN-UHFFFAOYSA-N
XLogP13.71
TPSA177.45 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001235.23
LogP ≤ 513.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one
CID 142997628
(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
N-[[1-[(3-chlorophenyl)methoxy]-4-methylcyclohexyl]methyl]cyclopropanamine
CID 65124443
(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
4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499358
(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
3-[[(3-chlorophenyl)methylamino]methyl]oxolan-3-ol
CID 115765990
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 177275611
(8R,9R,10S,13S,14S)-3-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 90073365
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC3C(CC=C4CC(O)(CNC5CCC(O)CC5)CCC43C)C1CCC2=O.CC12CCC3C(CC=C4CC(O)(CNCc5cccc(Cl)c5)CCC43C)C1CCC2=O.CCC1(C)C(=O)CCC1C1CC=C2CC(O)(CNCCOC)CCC2(C)C1.
What is the InChIKey of 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?
The InChIKey is RFMPPYWBBXPYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClNO2.C26H41NO3.C23H39NO3/c1-25-12-13-27(31,17-29-16-18-4-3-5-20(28)14-18)15-19(25)6-7-21-22-8-9-24(30)26(22,2)11-10-23(21)25;1-24-13-14-26(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;1-5-22(3)19(8-9-20(22)25)17-6-7-18-15-23(26,16-24-12-13-27-4)11-10-21(18,2)14-17/h3-6,14,21-23,29,31H,7-13,15-17H2,1-2H3;3,18-22,27-28,30H,4-16H2,1-2H3;7,17,19,24,26H,5-6,8-16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1235.23 g/mol, XLogP of 13.71, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160610910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).