4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide

C27H47NO3S — CID 157214836

IUPAC4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide
SMILES[2H]C1C[C@@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)C(C(C)CCC(=O)NCCS(C)(=O)=O)CCC3[C@]12[2H]
InChIInChI=1S/C27H47NO3S/c1-19(8-13-25(29)28-17-18-32(4,30)31)22-11-12-23-21-10-9-20-7-5-6-15-26(20,2)24(21)14-16-27(22,23)3/h19-24H,5-18H2,1-4H3,(H,28,29)/t19?,20-,21-,22?,23?,24-,26-,27+/m0/s1/i10D,21D/t10?,19?,20-,21-,22?,23?,24-,26-,27+
InChIKeyHMQNNDLAFHPRRH-WHOHXCRPSA-N
MW467.76 g/mol
LogP5.61
Rot. Bonds7

About 4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide

4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide (PubChem CID 157214836) has the molecular formula C27H47NO3S and a molecular weight of 467.76 g/mol. Its IUPAC name is 4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide.

Molecular Properties

Compound Name4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide
PubChem CID157214836
Molecular FormulaC27H47NO3S
Molecular Weight467.76 g/mol
Exact Mass467.34
IUPAC Name4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide
SMILES[2H]C1C[C@@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)C(C(C)CCC(=O)NCCS(C)(=O)=O)CCC3[C@]12[2H]
InChIInChI=1S/C27H47NO3S/c1-19(8-13-25(29)28-17-18-32(4,30)31)22-11-12-23-21-10-9-20-7-5-6-15-26(20,2)24(21)14-16-27(22,23)3/h19-24H,5-18H2,1-4H3,(H,28,29)/t19?,20-,21-,22?,23?,24-,26-,27+/m0/s1/i10D,21D/t10?,19?,20-,21-,22?,23?,24-,26-,27+
InChIKeyHMQNNDLAFHPRRH-WHOHXCRPSA-N
XLogP5.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.76
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide with MolForge

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Related Compounds

2-[[(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 121245602
4-[(8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propylpentanamide
CID 145157664
2-[4-(7,7-difluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
CID 134253677
sodium 2-[[(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
CID 118716214
(4R)-N-[5-(dimethylamino)-3-methylpentyl]-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 121365802
methyl 4-[[(4R)-4-[(5S,8R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoate
CID 177226286
4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol
CID 145157647
3-[[(4R)-4-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 129448953
4-(7-ethoxy-10,13-dimethyl-3-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2-methylsulfonylethyl)pentanamide
CID 91065452
3-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 10188071
3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium
CID 57005456
(4R)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-propylpentanamide
CID 167055099

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide?
The IUPAC name of 4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide (CID 157214836) is 4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide.
What is the SMILES notation for 4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide?
The canonical SMILES for 4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide is [2H]C1C[C@@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)C(C(C)CCC(=O)NCCS(C)(=O)=O)CCC3[C@]12[2H].
What is the InChIKey of 4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide?
The InChIKey is HMQNNDLAFHPRRH-WHOHXCRPSA-N. The full InChI is InChI=1S/C27H47NO3S/c1-19(8-13-25(29)28-17-18-32(4,30)31)22-11-12-23-21-10-9-20-7-5-6-15-26(20,2)24(21)14-16-27(22,23)3/h19-24H,5-18H2,1-4H3,(H,28,29)/t19?,20-,21-,22?,23?,24-,26-,27+/m0/s1/i10D,21D/t10?,19?,20-,21-,22?,23?,24-,26-,27+.
What are the key properties of 4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide?
4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide has a molecular weight of 467.76 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,8R,9S,10S,13R)-7,8-dideuterio-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-(2-methylsulfonylethyl)pentanamide is sourced from PubChem (CID 157214836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).