[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate

C32H44N2O4 — CID 170749993

IUPAC[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate
SMILESCN(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H44N2O4/c1-31-16-14-23(35)19-22(31)10-11-24-25-12-13-28(32(25,2)17-15-26(24)31)38-30(37)27(33-29(36)20-34(3)4)18-21-8-6-5-7-9-21/h5-9,19,24-28H,10-18,20H2,1-4H3,(H,33,36)/t24-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKeyVQUILHOTKJKMGO-DJFCSCDMSA-N
MW520.71 g/mol
LogP4.72
Rot. Bonds7

About [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate (PubChem CID 170749993) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate
PubChem CID170749993
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate
SMILESCN(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H44N2O4/c1-31-16-14-23(35)19-22(31)10-11-24-25-12-13-28(32(25,2)17-15-26(24)31)38-30(37)27(33-29(36)20-34(3)4)18-21-8-6-5-7-9-21/h5-9,19,24-28H,10-18,20H2,1-4H3,(H,33,36)/t24-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKeyVQUILHOTKJKMGO-DJFCSCDMSA-N
XLogP4.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

(2R)-2-[[4-[[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 95372144
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 99570783
[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 44663838
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]acetate
CID 170749985
[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 163073190
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-methylpropanoate
CID 14299663
(2S)-2-[[4-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 99569359
(2R)-2-[[4-[[(8S,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]pentanedioic acid
CID 124899038
methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate
CID 163070975
(2S)-2-[[4-[[(8S,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]propanoic acid
CID 51690304
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13020219

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate (CID 170749993) is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate is CN(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate?
The InChIKey is VQUILHOTKJKMGO-DJFCSCDMSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-31-16-14-23(35)19-22(31)10-11-24-25-12-13-28(32(25,2)17-15-26(24)31)38-30(37)27(33-29(36)20-34(3)4)18-21-8-6-5-7-9-21/h5-9,19,24-28H,10-18,20H2,1-4H3,(H,33,36)/t24-,25-,26-,27-,28-,31-,32-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate?
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate has a molecular weight of 520.71 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[[2-(dimethylamino)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 170749993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).