1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium

C51H59F5O11S2 — CID 158480193

IUPAC1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])CC[C@@H]12.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C33H47F5O11S.C18H13S/c1-16(7-10-27(42)49-29(32(34,35)36)33(37,38)50(43,44)45)22-8-9-23-28-24(15-26(31(22,23)6)48-19(4)41)30(5)12-11-21(46-17(2)39)13-20(30)14-25(28)47-18(3)40;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h16,20-26,28-29H,7-15H2,1-6H3,(H,43,44,45);1-13H/q;+1/p-1/t16?,20-,21+,22+,23-,24-,25+,26-,28-,29?,30-,31+;/m0./s1
InChIKeyHHKVQLCYDSNVNO-BBXQPRRBSA-M
MW1007.15 g/mol
LogP11.42
Rot. Bonds11

About 1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium

1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium (PubChem CID 158480193) has the molecular formula C51H59F5O11S2 and a molecular weight of 1007.15 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium
PubChem CID158480193
Molecular FormulaC51H59F5O11S2
Molecular Weight1007.15 g/mol
Exact Mass1006.34
IUPAC Name1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])CC[C@@H]12.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C33H47F5O11S.C18H13S/c1-16(7-10-27(42)49-29(32(34,35)36)33(37,38)50(43,44)45)22-8-9-23-28-24(15-26(31(22,23)6)48-19(4)41)30(5)12-11-21(46-17(2)39)13-20(30)14-25(28)47-18(3)40;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h16,20-26,28-29H,7-15H2,1-6H3,(H,43,44,45);1-13H/q;+1/p-1/t16?,20-,21+,22+,23-,24-,25+,26-,28-,29?,30-,31+;/m0./s1
InChIKeyHHKVQLCYDSNVNO-BBXQPRRBSA-M
XLogP11.42
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.15
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium (CID 158480193) is 1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])CC[C@@H]12.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium?
The InChIKey is HHKVQLCYDSNVNO-BBXQPRRBSA-M. The full InChI is InChI=1S/C33H47F5O11S.C18H13S/c1-16(7-10-27(42)49-29(32(34,35)36)33(37,38)50(43,44)45)22-8-9-23-28-24(15-26(31(22,23)6)48-19(4)41)30(5)12-11-21(46-17(2)39)13-20(30)14-25(28)47-18(3)40;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h16,20-26,28-29H,7-15H2,1-6H3,(H,43,44,45);1-13H/q;+1/p-1/t16?,20-,21+,22+,23-,24-,25+,26-,28-,29?,30-,31+;/m0./s1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium?
1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1007.15 g/mol, XLogP of 11.42, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]propane-1-sulfonate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158480193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).