[(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

C33H44BrNO4S — CID 170271048

IUPAC[(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C([C@H](C)CC(=O)NC(c4ccc(Br)s4)C(C)C)CC[C@H]3[C@H]12
InChIInChI=1S/C33H44BrNO4S/c1-18(2)31(27-9-10-28(34)40-27)35-29(38)15-19(3)23-7-8-24-30-25(12-14-33(23,24)6)32(5)13-11-22(37)16-21(32)17-26(30)39-20(4)36/h9-11,13,16,18-19,23-26,30-31H,7-8,12,14-15,17H2,1-6H3,(H,35,38)/t19-,23?,24+,25+,26-,30+,31?,32+,33-/m1/s1
InChIKeyWARSGFKNXCKITF-BPLKTEDXSA-N
MW630.69 g/mol
LogP7.82
Rot. Bonds7

About [(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

[(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 170271048) has the molecular formula C33H44BrNO4S and a molecular weight of 630.69 g/mol. Its IUPAC name is [(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID170271048
Molecular FormulaC33H44BrNO4S
Molecular Weight630.69 g/mol
Exact Mass629.22
IUPAC Name[(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C([C@H](C)CC(=O)NC(c4ccc(Br)s4)C(C)C)CC[C@H]3[C@H]12
InChIInChI=1S/C33H44BrNO4S/c1-18(2)31(27-9-10-28(34)40-27)35-29(38)15-19(3)23-7-8-24-30-25(12-14-33(23,24)6)32(5)13-11-22(37)16-21(32)17-26(30)39-20(4)36/h9-11,13,16,18-19,23-26,30-31H,7-8,12,14-15,17H2,1-6H3,(H,35,38)/t19-,23?,24+,25+,26-,30+,31?,32+,33-/m1/s1
InChIKeyWARSGFKNXCKITF-BPLKTEDXSA-N
XLogP7.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Related Compounds

[(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 170271061
[(7R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 166678010
(3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(7R,8S,9S,10R,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanamide
CID 170271014
8-[[(5R,7R,8R,9S,10S,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxy]-8-oxooctanoic acid
CID 170271188
(3R)-N-[(1R)-1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 166677973
[(7R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 166678012
[(7R,9S,14S)-17-[(2R)-4-[[1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate
CID 166677967
[(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate
CID 166677962
[(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-acetyloxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 163027998
5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid
CID 170270780
(3R)-N-[1-(5-chlorothiophen-2-yl)-2-methylpropyl]-3-[(7R,8S,9S,10R,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanamide
CID 170271029
(3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide
CID 170271088

Frequently Asked Questions

What is the IUPAC name of [(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 170271048) is [(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C([C@H](C)CC(=O)NC(c4ccc(Br)s4)C(C)C)CC[C@H]3[C@H]12.
What is the InChIKey of [(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is WARSGFKNXCKITF-BPLKTEDXSA-N. The full InChI is InChI=1S/C33H44BrNO4S/c1-18(2)31(27-9-10-28(34)40-27)35-29(38)15-19(3)23-7-8-24-30-25(12-14-33(23,24)6)32(5)13-11-22(37)16-21(32)17-26(30)39-20(4)36/h9-11,13,16,18-19,23-26,30-31H,7-8,12,14-15,17H2,1-6H3,(H,35,38)/t19-,23?,24+,25+,26-,30+,31?,32+,33-/m1/s1.
What are the key properties of [(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
[(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 630.69 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S,9S,10R,13R,14S)-17-[(2R)-4-[[1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 170271048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).