1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C31H41BrO6S — CID 139175098

IUPAC1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[S@@](=O)c1ccc(Br)cc1
InChIInChI=1S/C24H34O5.C7H7BrOS/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;1-10(9)7-4-2-6(8)3-5-7/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);2-5H,1H3/t13-,14+,16-,17+,18+,22+,23+,24-;10-/m11/s1
InChIKeyHUPPXXLUSJPAFP-HMYSCFBQSA-N
MW621.63 g/mol
LogP6.26
Rot. Bonds5

About 1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 139175098) has the molecular formula C31H41BrO6S and a molecular weight of 621.63 g/mol. Its IUPAC name is 1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID139175098
Molecular FormulaC31H41BrO6S
Molecular Weight621.63 g/mol
Exact Mass620.18
IUPAC Name1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[S@@](=O)c1ccc(Br)cc1
InChIInChI=1S/C24H34O5.C7H7BrOS/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;1-10(9)7-4-2-6(8)3-5-7/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);2-5H,1H3/t13-,14+,16-,17+,18+,22+,23+,24-;10-/m11/s1
InChIKeyHUPPXXLUSJPAFP-HMYSCFBQSA-N
XLogP6.26
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.63
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of 1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 139175098) is 1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for 1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for 1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[S@@](=O)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is HUPPXXLUSJPAFP-HMYSCFBQSA-N. The full InChI is InChI=1S/C24H34O5.C7H7BrOS/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;1-10(9)7-4-2-6(8)3-5-7/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);2-5H,1H3/t13-,14+,16-,17+,18+,22+,23+,24-;10-/m11/s1.
What are the key properties of 1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 621.63 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(R)-methylsulfinyl]benzene;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 139175098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).