(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate

C28H45NO4 — CID 70340535

IUPAC(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate
SMILESCCCCN(C)C(=O)CCC(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1
InChIInChI=1S/C28H45NO4/c1-5-6-17-29(4)25(31)11-12-26(32)33-20-13-15-27(2)19(18-20)7-8-21-22-9-10-24(30)28(22,3)16-14-23(21)27/h19-23H,5-18H2,1-4H3
InChIKeyAZGPPHADXNDXFI-UHFFFAOYSA-N
MW459.67 g/mol
LogP5.55
Rot. Bonds7

About (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate

(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate (PubChem CID 70340535) has the molecular formula C28H45NO4 and a molecular weight of 459.67 g/mol. Its IUPAC name is (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate
PubChem CID70340535
Molecular FormulaC28H45NO4
Molecular Weight459.67 g/mol
Exact Mass459.33
IUPAC Name(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate
SMILESCCCCN(C)C(=O)CCC(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1
InChIInChI=1S/C28H45NO4/c1-5-6-17-29(4)25(31)11-12-26(32)33-20-13-15-27(2)19(18-20)7-8-21-22-9-10-24(30)28(22,3)16-14-23(21)27/h19-23H,5-18H2,1-4H3
InChIKeyAZGPPHADXNDXFI-UHFFFAOYSA-N
XLogP5.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate 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,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] decanoate
CID 99569189
[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 68614878
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate
CID 5133534
[(3R,5S,8S,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 124923351
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 54295614
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-aminopropanoate
CID 67042774
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 22213454
4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 20845537
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(benzenesulfonyl)acetate
CID 167363213
(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate?
The IUPAC name of (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate (CID 70340535) is (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate.
What is the SMILES notation for (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate?
The canonical SMILES for (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate is CCCCN(C)C(=O)CCC(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1.
What is the InChIKey of (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate?
The InChIKey is AZGPPHADXNDXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO4/c1-5-6-17-29(4)25(31)11-12-26(32)33-20-13-15-27(2)19(18-20)7-8-21-22-9-10-24(30)28(22,3)16-14-23(21)27/h19-23H,5-18H2,1-4H3.
What are the key properties of (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate?
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate has a molecular weight of 459.67 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate is sourced from PubChem (CID 70340535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).