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

C61H80F10O20S2 — CID 159308816

About 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

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 (PubChem CID 159308816) has the molecular formula C61H80F10O20S2 and a molecular weight of 1387.40 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159308816
• Molecular Formula: C61H80F10O20S2
• Molecular Weight: 1387.40 g/mol
• Exact Mass: 1386.45
• IUPAC Name: 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
• SMILES: C[C@H](CCC(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[C@H](CCC(=O)OCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
• InChI: InChI=1S/C31H41F5O10S.C30H39F5O10S/c1-16(6-9-24(40)45-12-4-5-25(41)46-27(30(32,33)34)31(35,36)47(42,43)44)19-7-8-20-26-21(15-23(39)29(19,20)3)28(2)11-10-18(37)13-17(28)14-22(26)38;1-15(4-7-23(39)44-11-9-24(40)45-26(29(31,32)33)30(34,35)46(41,42)43)18-5-6-19-25-20(14-22(38)28(18,19)3)27(2)10-8-17(36)12-16(27)13-21(25)37/h16-17,19-21,26-27H,4-15H2,1-3H3,(H,42,43,44);15-16,18-20,25-26H,4-14H2,1-3H3,(H,41,42,43)/t16-,17?,19-,20+,21+,26+,27?,28+,29-;15-,16?,18-,19+,20+,25+,26?,27+,28-/m11/s1
• InChIKey: LCGPQSHUPAHWRA-YSBWDMDASA-N
• XLogP: 10.14
• TPSA: 316.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.40
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H](CCC(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[C@H](CCC(=O)OCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.

What is the InChIKey of 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?

The InChIKey is LCGPQSHUPAHWRA-YSBWDMDASA-N. The full InChI is InChI=1S/C31H41F5O10S.C30H39F5O10S/c1-16(6-9-24(40)45-12-4-5-25(41)46-27(30(32,33)34)31(35,36)47(42,43)44)19-7-8-20-26-21(15-23(39)29(19,20)3)28(2)11-10-18(37)13-17(28)14-22(26)38;1-15(4-7-23(39)44-11-9-24(40)45-26(29(31,32)33)30(34,35)46(41,42)43)18-5-6-19-25-20(14-22(38)28(18,19)3)27(2)10-8-17(36)12-16(27)13-21(25)37/h16-17,19-21,26-27H,4-15H2,1-3H3,(H,42,43,44);15-16,18-20,25-26H,4-14H2,1-3H3,(H,41,42,43)/t16-,17?,19-,20+,21+,26+,27?,28+,29-;15-,16?,18-,19+,20+,25+,26?,27+,28-/m11/s1.

What are the key properties of 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?

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 has a molecular weight of 1387.40 g/mol, XLogP of 10.14, 21 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159308816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).