[(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C28H39NO4 — CID 140580261

IUPAC[(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4=C3C(C3CCC(N)CC3)C[C@@]21C
InChIInChI=1S/C28H39NO4/c1-16(30)28(33-17(2)31)13-12-25-23-10-6-19-14-21(32)9-11-22(19)26(23)24(15-27(25,28)3)18-4-7-20(29)8-5-18/h14,18,20,23-25H,4-13,15,29H2,1-3H3/t18?,20?,23?,24?,25?,27-,28?/m0/s1
InChIKeyHOFRKRUCNWYASQ-UJRNZREGSA-N
MW453.62 g/mol
LogP4.83
Rot. Bonds3

About [(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 140580261) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is [(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID140580261
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name[(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4=C3C(C3CCC(N)CC3)C[C@@]21C
InChIInChI=1S/C28H39NO4/c1-16(30)28(33-17(2)31)13-12-25-23-10-6-19-14-21(32)9-11-22(19)26(23)24(15-27(25,28)3)18-4-7-20(29)8-5-18/h14,18,20,23-25H,4-13,15,29H2,1-3H3/t18?,20?,23?,24?,25?,27-,28?/m0/s1
InChIKeyHOFRKRUCNWYASQ-UJRNZREGSA-N
XLogP4.83
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,11S,13S,14R,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 171396031
[2-[(8S,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90987563
[(8S,11R,13S,14S,17R)-17-(2-bromoacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 20761491
[(17R)-17-(2-bromoacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163529933
[(8S,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-17-propanoyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 68967606
(8S,11R,13S,14S,17R)-11-cyclopentyl-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70357576
[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 176907319
[2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate
CID 20761488
[(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10166106
2-[[1-[7-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]heptyl]piperidin-4-yl]methoxy]acetic acid
CID 176554493
[(3Z,8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 139543496
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyl-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]piperazine-1-carboxylate
CID 176554667

Frequently Asked Questions

What is the IUPAC name of [(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 140580261) is [(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4=C3C(C3CCC(N)CC3)C[C@@]21C.
What is the InChIKey of [(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is HOFRKRUCNWYASQ-UJRNZREGSA-N. The full InChI is InChI=1S/C28H39NO4/c1-16(30)28(33-17(2)31)13-12-25-23-10-6-19-14-21(32)9-11-22(19)26(23)24(15-27(25,28)3)18-4-7-20(29)8-5-18/h14,18,20,23-25H,4-13,15,29H2,1-3H3/t18?,20?,23?,24?,25?,27-,28?/m0/s1.
What are the key properties of [(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 453.62 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-17-acetyl-11-(4-aminocyclohexyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 140580261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).