[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

C32H48N2O3 — CID 22214072

IUPAC[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](NC(=O)c2ccccc2)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C32H48N2O3/c1-20(34(5)6)24-14-15-25-23-12-13-27-29(37-21(2)35)28(33-30(36)22-10-8-7-9-11-22)17-19-32(27,4)26(23)16-18-31(24,25)3/h7-11,20,23-29H,12-19H2,1-6H3,(H,33,36)/t20?,23-,24+,25-,26-,27-,28-,29+,31+,32+/m0/s1
InChIKeySLKRZTBHWAXSCG-HHPZDUNCSA-N
MW508.75 g/mol
LogP5.94
Rot. Bonds5

About [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate (PubChem CID 22214072) has the molecular formula C32H48N2O3 and a molecular weight of 508.75 g/mol. Its IUPAC name is [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
PubChem CID22214072
Molecular FormulaC32H48N2O3
Molecular Weight508.75 g/mol
Exact Mass508.37
IUPAC Name[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](NC(=O)c2ccccc2)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C32H48N2O3/c1-20(34(5)6)24-14-15-25-23-12-13-27-29(37-21(2)35)28(33-30(36)22-10-8-7-9-11-22)17-19-32(27,4)26(23)16-18-31(24,25)3/h7-11,20,23-29H,12-19H2,1-6H3,(H,33,36)/t20?,23-,24+,25-,26-,27-,28-,29+,31+,32+/m0/s1
InChIKeySLKRZTBHWAXSCG-HHPZDUNCSA-N
XLogP5.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R,5S,8S,9R,10R,13S,14S,17R)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 162932143
[(3R,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 163023090
[(4R,5S,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 162911464
N-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
CID 162934404
N-[(3S,5R,8R,9S,10S,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
CID 162934405
N-[(3R,4S,5R,8S,9R,10R,13S,14R,17S)-17-[(1R)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide
CID 163015560
(3S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 5321818
[(3R,5R,8R,9R,10S,13R,14S,17S)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124899816
[(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029674
[(3R,4S,5R)-4-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 45044282
(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 14734741
N-[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
CID 78092329

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate?
The IUPAC name of [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate (CID 22214072) is [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate?
The canonical SMILES for [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate is CC(=O)O[C@H]1[C@@H](NC(=O)c2ccccc2)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate?
The InChIKey is SLKRZTBHWAXSCG-HHPZDUNCSA-N. The full InChI is InChI=1S/C32H48N2O3/c1-20(34(5)6)24-14-15-25-23-12-13-27-29(37-21(2)35)28(33-30(36)22-10-8-7-9-11-22)17-19-32(27,4)26(23)16-18-31(24,25)3/h7-11,20,23-29H,12-19H2,1-6H3,(H,33,36)/t20?,23-,24+,25-,26-,27-,28-,29+,31+,32+/m0/s1.
What are the key properties of [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate?
[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate has a molecular weight of 508.75 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate is sourced from PubChem (CID 22214072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).