1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid

C25H34F2O8S — CID 88920851

IUPAC1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid
SMILESCC(CCC(=O)OCC(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@@H]4[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C25H34F2O8S/c1-13(3-8-22(31)35-12-25(26,27)36(32,33)34)18-6-7-19-23-17(11-21(30)24(18,19)2)16-5-4-15(28)9-14(16)10-20(23)29/h13-14,16-19,23H,3-12H2,1-2H3,(H,32,33,34)/t13?,14-,16-,17+,18+,19-,23+,24+/m0/s1
InChIKeyDULJNASKJMIAES-VEXPLLAYSA-N
MW532.60 g/mol
LogP3.62
Rot. Bonds7

About 1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid

1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid (PubChem CID 88920851) has the molecular formula C25H34F2O8S and a molecular weight of 532.60 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid
PubChem CID88920851
Molecular FormulaC25H34F2O8S
Molecular Weight532.60 g/mol
Exact Mass532.19
IUPAC Name1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid
SMILESCC(CCC(=O)OCC(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@@H]4[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C25H34F2O8S/c1-13(3-8-22(31)35-12-25(26,27)36(32,33)34)18-6-7-19-23-17(11-21(30)24(18,19)2)16-5-4-15(28)9-14(16)10-20(23)29/h13-14,16-19,23H,3-12H2,1-2H3,(H,32,33,34)/t13?,14-,16-,17+,18+,19-,23+,24+/m0/s1
InChIKeyDULJNASKJMIAES-VEXPLLAYSA-N
XLogP3.62
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid with MolForge

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Related Compounds

2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid
CID 76654050
2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid
CID 146262905
4-[(4R)-4-[(10S,13R,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]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 135298455
4-[(4R)-4-[(13R,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]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 162558908
2-[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]pentanoyloxy]-1,1-difluoropropane-1-sulfonic acid
CID 88529206
2-[2-[(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]pentanoyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 118888466
2-[4-[(5S,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]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 134530561
2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 76623973
3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid
CID 90206077
(1Z)-2-[(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]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate
CID 155621342
2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 90396283
2-[4-[(4R)-4-[(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]pentanoyl]oxybutanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-[3-[(4R)-4-[(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]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 159308816

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid (CID 88920851) is 1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid is CC(CCC(=O)OCC(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@@H]4[C@H]3CC(=O)[C@]12C.
What is the InChIKey of 1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid?
The InChIKey is DULJNASKJMIAES-VEXPLLAYSA-N. The full InChI is InChI=1S/C25H34F2O8S/c1-13(3-8-22(31)35-12-25(26,27)36(32,33)34)18-6-7-19-23-17(11-21(30)24(18,19)2)16-5-4-15(28)9-14(16)10-20(23)29/h13-14,16-19,23H,3-12H2,1-2H3,(H,32,33,34)/t13?,14-,16-,17+,18+,19-,23+,24+/m0/s1.
What are the key properties of 1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid?
1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid has a molecular weight of 532.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-[(5S,8R,9R,10S,13R,14S,17R)-13-methyl-3,7,12-trioxo-2,4,5,6,8,9,10,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonic acid is sourced from PubChem (CID 88920851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).