[14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

C31H46N2O7 — CID 118872488

IUPAC[14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1CC2(O)C3CCC4CC(NC(=O)CN5CCOCC5)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1
InChIInChI=1S/C31H46N2O7/c1-19(34)40-25-16-31(37)24-5-4-21-15-22(32-26(35)17-33-10-12-38-13-11-33)6-8-29(21,2)23(24)7-9-30(31,3)28(25)20-14-27(36)39-18-20/h14,21-25,28,37H,4-13,15-18H2,1-3H3,(H,32,35)
InChIKeyPYOCXQSYUOJXQE-UHFFFAOYSA-N
MW558.72 g/mol
LogP2.60
Rot. Bonds5

About [14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

[14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 118872488) has the molecular formula C31H46N2O7 and a molecular weight of 558.72 g/mol. Its IUPAC name is [14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID118872488
Molecular FormulaC31H46N2O7
Molecular Weight558.72 g/mol
Exact Mass558.33
IUPAC Name[14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1CC2(O)C3CCC4CC(NC(=O)CN5CCOCC5)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1
InChIInChI=1S/C31H46N2O7/c1-19(34)40-25-16-31(37)24-5-4-21-15-22(32-26(35)17-33-10-12-38-13-11-33)6-8-29(21,2)23(24)7-9-30(31,3)28(25)20-14-27(36)39-18-20/h14,21-25,28,37H,4-13,15-18H2,1-3H3,(H,32,35)
InChIKeyPYOCXQSYUOJXQE-UHFFFAOYSA-N
XLogP2.60
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-(piperazine-1-carbonylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 140627350
[(3R,5R,8R,9S,10S,13R,14R,16R,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99568674
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(1,4-diazepane-1-carbonylamino)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872905
[(3R,5R,8R,9R,10R,13R,14R,16R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 146468854
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-piperazin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 90009616
[14-hydroxy-10,13-dimethyl-3-[methyl(2-pyrrolidin-1-ylethylcarbamoyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872615
[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methyl-1,4-diazepane-1-carboxylate
CID 72680075
[(3S,16S,17R)-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70692071
[3-[2-aminoethoxycarbonyl(methyl)amino]-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872688
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[2-(3-oxopiperazin-1-yl)ethylcarbamoyloxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 126715126
[(3S,5S,8R,9S,10S,13R,14S,16S,17S)-16-(2-bromoacetyl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
CID 124906320
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] 3-methylbutanoate
CID 15558365

Frequently Asked Questions

What is the IUPAC name of [14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 118872488) is [14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)OC1CC2(O)C3CCC4CC(NC(=O)CN5CCOCC5)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1.
What is the InChIKey of [14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is PYOCXQSYUOJXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O7/c1-19(34)40-25-16-31(37)24-5-4-21-15-22(32-26(35)17-33-10-12-38-13-11-33)6-8-29(21,2)23(24)7-9-30(31,3)28(25)20-14-27(36)39-18-20/h14,21-25,28,37H,4-13,15-18H2,1-3H3,(H,32,35).
What are the key properties of [14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
[14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 558.72 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [14-hydroxy-10,13-dimethyl-3-[(2-morpholin-4-ylacetyl)amino]-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 118872488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).