[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate

C42H54N2O5 — CID 130286574

IUPAC[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate
SMILESCC(c1ccccc1)N(CC(=O)OC(C)(C)C)C(=O)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIInChI=1S/C42H54N2O5/c1-28(29-11-8-7-9-12-29)44(27-39(47)49-40(2,3)4)37(45)18-19-38(46)48-32-20-22-41(5)31(25-32)14-15-33-35-17-16-34(30-13-10-24-43-26-30)42(35,6)23-21-36(33)41/h7-14,16,24,26,28,32-33,35-36H,15,17-23,25,27H2,1-6H3/t28?,32-,33-,35-,36-,41-,42+/m0/s1
InChIKeyXDKZNBJKDCPFTM-GFUCTRPDSA-N
MW666.90 g/mol
LogP8.66
Rot. Bonds9

About [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate (PubChem CID 130286574) has the molecular formula C42H54N2O5 and a molecular weight of 666.90 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate
PubChem CID130286574
Molecular FormulaC42H54N2O5
Molecular Weight666.90 g/mol
Exact Mass666.40
IUPAC Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate
SMILESCC(c1ccccc1)N(CC(=O)OC(C)(C)C)C(=O)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIInChI=1S/C42H54N2O5/c1-28(29-11-8-7-9-12-29)44(27-39(47)49-40(2,3)4)37(45)18-19-38(46)48-32-20-22-41(5)31(25-32)14-15-33-35-17-16-34(30-13-10-24-43-26-30)42(35,6)23-21-36(33)41/h7-14,16,24,26,28,32-33,35-36H,15,17-23,25,27H2,1-6H3/t28?,32-,33-,35-,36-,41-,42+/m0/s1
InChIKeyXDKZNBJKDCPFTM-GFUCTRPDSA-N
XLogP8.66
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 130286299
2-[[4-[[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]propanoic acid
CID 144987341
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 144878648
[(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate
CID 170192808
[2-[(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]-triethylazanium
CID 91502803
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-aminoacetate
CID 118523815
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 174790137
benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 86293610
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-diethylcarbamate
CID 76902363
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
CID 118523770
2-[benzyl-[3-[[3-[[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid
CID 144987293
[(3S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 7-(hydroxyamino)-7-oxoheptanoate
CID 171038019

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate (CID 130286574) is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate is CC(c1ccccc1)N(CC(=O)OC(C)(C)C)C(=O)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate?
The InChIKey is XDKZNBJKDCPFTM-GFUCTRPDSA-N. The full InChI is InChI=1S/C42H54N2O5/c1-28(29-11-8-7-9-12-29)44(27-39(47)49-40(2,3)4)37(45)18-19-38(46)48-32-20-22-41(5)31(25-32)14-15-33-35-17-16-34(30-13-10-24-43-26-30)42(35,6)23-21-36(33)41/h7-14,16,24,26,28,32-33,35-36H,15,17-23,25,27H2,1-6H3/t28?,32-,33-,35-,36-,41-,42+/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate?
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate has a molecular weight of 666.90 g/mol, XLogP of 8.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(1-phenylethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 130286574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).