2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one

C26H41NO3 — CID 588877

IUPAC2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one
SMILESCC(C(=O)N1CCOCC1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H41NO3/c1-17(24(29)27-12-14-30-15-13-27)21-6-7-22-20-5-4-18-16-19(28)8-10-25(18,2)23(20)9-11-26(21,22)3/h4,17,19-23,28H,5-16H2,1-3H3
InChIKeyXNBYGHRPGCDZOC-UHFFFAOYSA-N
MW415.62 g/mol
LogP4.42
Rot. Bonds2

About 2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one

2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one (PubChem CID 588877) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is 2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one
PubChem CID588877
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one
SMILESCC(C(=O)N1CCOCC1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H41NO3/c1-17(24(29)27-12-14-30-15-13-27)21-6-7-22-20-5-4-18-16-19(28)8-10-25(18,2)23(20)9-11-26(21,22)3/h4,17,19-23,28H,5-16H2,1-3H3
InChIKeyXNBYGHRPGCDZOC-UHFFFAOYSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one with MolForge

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Related Compounds

(2R)-2-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 99574238
(2R)-2-[(3S,8R,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 51411362
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-(azetidin-1-yl)-2-oxoacetate
CID 170306267
(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162968203
(2S)-2-[(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
CID 54550142
2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one
CID 170325786
[(1S)-1-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11924034
(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57153347
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 121349193
1-(4-acetylpiperazin-1-yl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 170306121
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-piperidin-1-ylpentan-1-one
CID 139376738
(3R,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162921915

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one (CID 588877) is 2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one is CC(C(=O)N1CCOCC1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one?
The InChIKey is XNBYGHRPGCDZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO3/c1-17(24(29)27-12-14-30-15-13-27)21-6-7-22-20-5-4-18-16-19(28)8-10-25(18,2)23(20)9-11-26(21,22)3/h4,17,19-23,28H,5-16H2,1-3H3.
What are the key properties of 2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one?
2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one has a molecular weight of 415.62 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 588877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).