[17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C24H35NO4 — CID 123907506

IUPAC[17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=CC2=CCC3C(C(O)CC4(C)C(C(=O)N(C)C)CCC34)C2(C)CC1
InChIInChI=1S/C24H35NO4/c1-14(26)29-16-10-11-23(2)15(12-16)6-7-17-18-8-9-19(22(28)25(4)5)24(18,3)13-20(27)21(17)23/h6,12,17-21,27H,7-11,13H2,1-5H3
InChIKeyJSGAQTYXHQLIFD-UHFFFAOYSA-N
MW401.55 g/mol
LogP3.68
Rot. Bonds2

About [17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 123907506) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is [17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID123907506
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name[17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1=CC2=CCC3C(C(O)CC4(C)C(C(=O)N(C)C)CCC34)C2(C)CC1
InChIInChI=1S/C24H35NO4/c1-14(26)29-16-10-11-23(2)15(12-16)6-7-17-18-8-9-19(22(28)25(4)5)24(18,3)13-20(27)21(17)23/h6,12,17-21,27H,7-11,13H2,1-5H3
InChIKeyJSGAQTYXHQLIFD-UHFFFAOYSA-N
XLogP3.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

1-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 68596809
2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 68599191
[(8S,9S,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90472907
(8S,9S,10R,11S,13S,14S,17S)-3,11-dihydroxy-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 118602737
[(10R,13R)-10,13-dimethyl-17-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169579
[(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 91471130
[(8S,9S,10R,13S,14S,17S)-17-[tert-butyl(tert-butylcarbamoyl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 67695783
(8S,9S,10R,11S,13S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70889173
(8S,9R,10R,13S,14S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 69264506
1-[(3R,8S,9R,10R,11R,13R,14R,17R)-3-chloro-11-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125034654
1-(3-fluoro-11-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 123973987
(8S,9S,10R,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129389425

Frequently Asked Questions

What is the IUPAC name of [17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 123907506) is [17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1=CC2=CCC3C(C(O)CC4(C)C(C(=O)N(C)C)CCC34)C2(C)CC1.
What is the InChIKey of [17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JSGAQTYXHQLIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-14(26)29-16-10-11-23(2)15(12-16)6-7-17-18-8-9-19(22(28)25(4)5)24(18,3)13-20(27)21(17)23/h6,12,17-21,27H,7-11,13H2,1-5H3.
What are the key properties of [17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 401.55 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 123907506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).