2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate

C27H34F5O8S- — CID 170533072

About 2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate

2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate (PubChem CID 170533072) has the molecular formula C27H34F5O8S- and a molecular weight of 613.62 g/mol. Its IUPAC name is 2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate.

Molecular Properties

• Compound Name: 2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate
• PubChem CID: 170533072
• Molecular Formula: C27H34F5O8S-
• Molecular Weight: 613.62 g/mol
• Exact Mass: 613.19
• IUPAC Name: 2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate
• SMILES: CC(CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=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
• InChI: InChI=1S/C27H35F5O8S/c1-13(4-7-21(36)40-23(26(28,29)30)27(31,32)41(37,38)39)16-5-6-17-22-18(12-20(35)25(16,17)3)24(2)9-8-15(33)10-14(24)11-19(22)34/h13-14,16-18,22-23H,4-12H2,1-3H3,(H,37,38,39)/p-1/t13?,14-,16+,17+,18+,22-,23?,24-,25+/m1/s1
• InChIKey: MBYUBVMVBCCXAV-MBIPPKCLSA-M
• XLogP: 4.60
• TPSA: 134.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.62
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate?

The IUPAC name of 2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate (CID 170533072) is 2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate.

What is the SMILES notation for 2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate?

The canonical SMILES for 2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate is CC(CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=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.

What is the InChIKey of 2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate?

The InChIKey is MBYUBVMVBCCXAV-MBIPPKCLSA-M. The full InChI is InChI=1S/C27H35F5O8S/c1-13(4-7-21(36)40-23(26(28,29)30)27(31,32)41(37,38)39)16-5-6-17-22-18(12-20(35)25(16,17)3)24(2)9-8-15(33)10-14(24)11-19(22)34/h13-14,16-18,22-23H,4-12H2,1-3H3,(H,37,38,39)/p-1/t13?,14-,16+,17+,18+,22-,23?,24-,25+/m1/s1.

What are the key properties of 2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate?

2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate has a molecular weight of 613.62 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5R,8S,9S,10R,13S,14S,17S)-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-sulfonate is sourced from PubChem (CID 170533072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).