(2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C26H43NO6 — CID 118529982

IUPAC(2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCOC(CN(C)C(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)OC
InChIInChI=1S/C26H43NO6/c1-15(27(4)14-23(32-5)33-6)16-8-10-26(31)18-11-20(28)19-12-21(29)22(30)13-24(19,2)17(18)7-9-25(16,26)3/h11,15-17,19,21-23,29-31H,7-10,12-14H2,1-6H3/t15?,16-,17?,19+,21-,22+,24-,25-,26-/m1/s1
InChIKeyLSVNKIWFNRCRDI-FWOBUDKESA-N
MW465.63 g/mol
LogP2.13
Rot. Bonds6

About (2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 118529982) has the molecular formula C26H43NO6 and a molecular weight of 465.63 g/mol. Its IUPAC name is (2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID118529982
Molecular FormulaC26H43NO6
Molecular Weight465.63 g/mol
Exact Mass465.31
IUPAC Name(2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCOC(CN(C)C(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)OC
InChIInChI=1S/C26H43NO6/c1-15(27(4)14-23(32-5)33-6)16-8-10-26(31)18-11-20(28)19-12-21(29)22(30)13-24(19,2)17(18)7-9-25(16,26)3/h11,15-17,19,21-23,29-31H,7-10,12-14H2,1-6H3/t15?,16-,17?,19+,21-,22+,24-,25-,26-/m1/s1
InChIKeyLSVNKIWFNRCRDI-FWOBUDKESA-N
XLogP2.13
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.63
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

N-(2,2-dimethoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]cyclopropanecarboxamide
CID 130306042
(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 157136871
2,2-difluoroethyl-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]carbamic acid
CID 138503366
N-cyclopropyl-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide
CID 130306026
2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 123610596
N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide
CID 118529955
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 149253468
2,3,14-trihydroxy-17-(5-hydroxy-3,5-dimethylhexan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 78146448
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R,5S)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 44575603
N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]morpholine-4-carboxamide
CID 130304008
N-(2-methoxyethyl)-N-[1-[(14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]morpholine-4-carboxamide
CID 138511449
N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide
CID 130306040

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 118529982) is (2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is COC(CN(C)C(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)OC.
What is the InChIKey of (2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is LSVNKIWFNRCRDI-FWOBUDKESA-N. The full InChI is InChI=1S/C26H43NO6/c1-15(27(4)14-23(32-5)33-6)16-8-10-26(31)18-11-20(28)19-12-21(29)22(30)13-24(19,2)17(18)7-9-25(16,26)3/h11,15-17,19,21-23,29-31H,7-10,12-14H2,1-6H3/t15?,16-,17?,19+,21-,22+,24-,25-,26-/m1/s1.
What are the key properties of (2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 465.63 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,10R,13R,14S,17S)-17-[1-[2,2-dimethoxyethyl(methyl)amino]ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 118529982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).