[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

C33H51N3O6 — CID 118872615

IUPAC[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
SMILESCC(=O)OC1CC2(O)C3CCC4CC(N(C)C(=O)NCCN5CCCC5)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1
InChIInChI=1S/C33H51N3O6/c1-21(37)42-27-19-33(40)26-8-7-23-18-24(35(4)30(39)34-13-16-36-14-5-6-15-36)9-11-31(23,2)25(26)10-12-32(33,3)29(27)22-17-28(38)41-20-22/h17,23-27,29,40H,5-16,18-20H2,1-4H3,(H,34,39)
InChIKeyYSCSCYJASQJLHJ-UHFFFAOYSA-N
MW585.79 g/mol
LogP3.89
Rot. Bonds6

About [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

[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 (PubChem CID 118872615) has the molecular formula C33H51N3O6 and a molecular weight of 585.79 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118872615
Molecular FormulaC33H51N3O6
Molecular Weight585.79 g/mol
Exact Mass585.38
IUPAC Name[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
SMILESCC(=O)OC1CC2(O)C3CCC4CC(N(C)C(=O)NCCN5CCCC5)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1
InChIInChI=1S/C33H51N3O6/c1-21(37)42-27-19-33(40)26-8-7-23-18-24(35(4)30(39)34-13-16-36-14-5-6-15-36)9-11-31(23,2)25(26)10-12-32(33,3)29(27)22-17-28(38)41-20-22/h17,23-27,29,40H,5-16,18-20H2,1-4H3,(H,34,39)
InChIKeyYSCSCYJASQJLHJ-UHFFFAOYSA-N
XLogP3.89
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.79
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[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
[(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-[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,5R,8R,9S,10S,13R,14S,16S,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 13370866
[(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
[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
[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
[(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
1-[(3S,5R,8R,9S,10S,13R,14S,17R)-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]-3-(2-hydroxyethyl)-1-methylurea
CID 90009742
[(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
[(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
1-[(3R,5R,8R,9R,10R,12R,13R,14R,17R)-12,14-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-3-yl]-1-methyl-3-(2-morpholin-4-ylethyl)urea
CID 146468708

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1CC2(O)C3CCC4CC(N(C)C(=O)NCCN5CCCC5)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1.
What is the InChIKey of [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?
The InChIKey is YSCSCYJASQJLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O6/c1-21(37)42-27-19-33(40)26-8-7-23-18-24(35(4)30(39)34-13-16-36-14-5-6-15-36)9-11-31(23,2)25(26)10-12-32(33,3)29(27)22-17-28(38)41-20-22/h17,23-27,29,40H,5-16,18-20H2,1-4H3,(H,34,39).
What are the key properties of [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?
[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 has a molecular weight of 585.79 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118872615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).