4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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

C50H79F6NO6S — CID 163706179

IUPAC4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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
SMILESCC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)CC1CC3(F)F.CC(CCC(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)CC1CC3(F)F
InChIInChI=1S/C26H42F3NO4S.C24H37F3O2/c1-16(4-7-22(31)30-12-13-35(32,33)34)19-5-6-20-23-21(9-11-25(19,20)3)24(2)10-8-18(27)14-17(24)15-26(23,28)29;1-14(4-7-20(28)29)17-5-6-18-21-19(9-11-23(17,18)3)22(2)10-8-16(25)12-15(22)13-24(21,26)27/h16-21,23H,4-15H2,1-3H3,(H,30,31)(H,32,33,34);14-19,21H,4-13H2,1-3H3,(H,28,29)
InChIKeyKFGWRIKWQCWTRH-UHFFFAOYSA-N
MW936.24 g/mol
LogP12.38
Rot. Bonds11

About 4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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

4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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 (PubChem CID 163706179) has the molecular formula C50H79F6NO6S and a molecular weight of 936.24 g/mol. Its IUPAC name is 4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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.

Molecular Properties

Compound Name4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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
PubChem CID163706179
Molecular FormulaC50H79F6NO6S
Molecular Weight936.24 g/mol
Exact Mass935.55
IUPAC Name4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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
SMILESCC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)CC1CC3(F)F.CC(CCC(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)CC1CC3(F)F
InChIInChI=1S/C26H42F3NO4S.C24H37F3O2/c1-16(4-7-22(31)30-12-13-35(32,33)34)19-5-6-20-23-21(9-11-25(19,20)3)24(2)10-8-18(27)14-17(24)15-26(23,28)29;1-14(4-7-20(28)29)17-5-6-18-21-19(9-11-23(17,18)3)22(2)10-8-16(25)12-15(22)13-24(21,26)27/h16-21,23H,4-15H2,1-3H3,(H,30,31)(H,32,33,34);14-19,21H,4-13H2,1-3H3,(H,28,29)
InChIKeyKFGWRIKWQCWTRH-UHFFFAOYSA-N
XLogP12.38
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.24
LogP ≤ 512.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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 with MolForge

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Related Compounds

(4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 171926737
4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
CID 163493407
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
2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
CID 134253504
2-[[(4S)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-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 92974083
2-[[(4R)-4-[(3S,5S,8S,9R,10S,13S,14R,17S)-3-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 124914663
2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-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 71464043
(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[[5-[[(3S,7R,8S,9R,10R,13S,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130433269
2-[[(4R)-4-[(3R,5R,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 163609805
2-[[(4R)-4-[(3R,5S,7S,8S,9R,10S,13R,14S,17R)-3,7-dihydroxy-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 26339667
sodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-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 54608445
2-[[(4R)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-3,7-dihydroxy-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 124864783

Frequently Asked Questions

What is the IUPAC name of 4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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?
The IUPAC name of 4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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 163706179) is 4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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.
What is the SMILES notation for 4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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?
The canonical SMILES for 4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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 is CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)CC1CC3(F)F.CC(CCC(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)CC1CC3(F)F.
What is the InChIKey of 4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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?
The InChIKey is KFGWRIKWQCWTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F3NO4S.C24H37F3O2/c1-16(4-7-22(31)30-12-13-35(32,33)34)19-5-6-20-23-21(9-11-25(19,20)3)24(2)10-8-18(27)14-17(24)15-26(23,28)29;1-14(4-7-20(28)29)17-5-6-18-21-19(9-11-23(17,18)3)22(2)10-8-16(25)12-15(22)13-24(21,26)27/h16-21,23H,4-15H2,1-3H3,(H,30,31)(H,32,33,34);14-19,21H,4-13H2,1-3H3,(H,28,29).
What are the key properties of 4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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?
4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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 has a molecular weight of 936.24 g/mol, XLogP of 12.38, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;2-[4-(3,7,7-trifluoro-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 is sourced from PubChem (CID 163706179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).