(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C27H30F2O8S2 — CID 67427673

IUPAC(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)O
InChIInChI=1S/C27H30F2O8S2/c1-13-9-15-16-11-18(28)17-10-14(30)7-8-24(17,2)26(16,29)20(31)12-25(15,3)27(13,23(33)34)37-22(32)19-5-6-21(38-19)39(4,35)36/h5-8,10,13,15-16,18,20,31H,9,11-12H2,1-4H3,(H,33,34)/t13-,15+,16+,18+,20+,24+,25+,26+,27+/m1/s1
InChIKeyRWHCBANDULYJLV-KOYUWZPRSA-N
MW584.66 g/mol
LogP3.70
Rot. Bonds4

About (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 67427673) has the molecular formula C27H30F2O8S2 and a molecular weight of 584.66 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID67427673
Molecular FormulaC27H30F2O8S2
Molecular Weight584.66 g/mol
Exact Mass584.14
IUPAC Name(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)O
InChIInChI=1S/C27H30F2O8S2/c1-13-9-15-16-11-18(28)17-10-14(30)7-8-24(17,2)26(16,29)20(31)12-25(15,3)27(13,23(33)34)37-22(32)19-5-6-21(38-19)39(4,35)36/h5-8,10,13,15-16,18,20,31H,9,11-12H2,1-4H3,(H,33,34)/t13-,15+,16+,18+,20+,24+,25+,26+,27+/m1/s1
InChIKeyRWHCBANDULYJLV-KOYUWZPRSA-N
XLogP3.70
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 67427673) is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccc(S(C)(=O)=O)s1)C(=O)O.
What is the InChIKey of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is RWHCBANDULYJLV-KOYUWZPRSA-N. The full InChI is InChI=1S/C27H30F2O8S2/c1-13-9-15-16-11-18(28)17-10-14(30)7-8-24(17,2)26(16,29)20(31)12-25(15,3)27(13,23(33)34)37-22(32)19-5-6-21(38-19)39(4,35)36/h5-8,10,13,15-16,18,20,31H,9,11-12H2,1-4H3,(H,33,34)/t13-,15+,16+,18+,20+,24+,25+,26+,27+/m1/s1.
What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 584.66 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(5-methylsulfonylthiophene-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 67427673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).