CID 159075916

C291H279F54O56P9S18 — CID 159075916

IUPAC—
SMILESCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(CC12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1C2CC3OC(=O)C1C3C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC=CCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCCCC1.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C13.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26F6O9S.9C18H16PS.C16H20F6O5S.C15H14F6O9S.C15H16F6O6S.C15H18F6O5S.C13H12F6O7S.C11H14F6O5S.C11H12F6O5S.C9H12F6O5S/c25-23(26,27)22(24(28,29)30,8-40(34,35)36)39-19(32)15-13-4-12-14(15)18(31)37-16(12)17(13)38-20(33)21-5-9-1-10(6-21)3-11(2-9)7-21;9*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)22,8-28(24,25)26)27-12(23)7-13-4-9-1-10(5-13)3-11(2-9)6-13;1-4(22)28-9-6-2-5-7(11(23)29-10(5)9)8(6)12(24)30-13(14(16,17)18,15(19,20)21)3-31(25,26)27;16-14(17,18)13(15(19,20)21,6-28(24,25)26)27-11(23)12-3-7-1-8(4-12)10(22)9(2-7)5-12;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;14-12(15,16)11(13(17,18)19,3-27(22,23)24)26-10(21)7-4-1-5-6(2-4)25-9(20)8(5)7;2*12-10(13,14)9(11(15,16)17,6-23(19,20)21)22-8(18)7-4-2-1-3-5-7;1-6(2,3)5(16)20-7(8(10,11)12,9(13,14)15)4-21(17,18)19/h9-17H,1-8H2,(H,34,35,36);9*1-15,19H;9-11H,1-8H2,(H,24,25,26);5-10H,2-3H2,1H3,(H,25,26,27);7-9H,1-6H2,(H,24,25,26);8-10H,1-7H2,(H,23,24,25);4-8H,1-3H2,(H,22,23,24);7H,1-6H2,(H,19,20,21);1-2,7H,3-6H2,(H,19,20,21);4H2,1-3H3,(H,17,18,19)/q;9*+1;;;;;;;;/p-9
InChIKeyKAGBVRJWGNHQBR-UHFFFAOYSA-E
MW6554.24 g/mol
LogP68.90
Rot. Bonds66

About CID 159075916

CID 159075916 (PubChem CID 159075916) has the molecular formula C291H279F54O56P9S18 and a molecular weight of 6554.24 g/mol.

Molecular Properties

Compound NameCID 159075916
PubChem CID159075916
Molecular FormulaC291H279F54O56P9S18
Molecular Weight6554.24 g/mol
Exact Mass6549.07
IUPAC Name—
SMILESCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(CC12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1C2CC3OC(=O)C1C3C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC=CCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCCCC1.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C13.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26F6O9S.9C18H16PS.C16H20F6O5S.C15H14F6O9S.C15H16F6O6S.C15H18F6O5S.C13H12F6O7S.C11H14F6O5S.C11H12F6O5S.C9H12F6O5S/c25-23(26,27)22(24(28,29)30,8-40(34,35)36)39-19(32)15-13-4-12-14(15)18(31)37-16(12)17(13)38-20(33)21-5-9-1-10(6-21)3-11(2-9)7-21;9*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)22,8-28(24,25)26)27-12(23)7-13-4-9-1-10(5-13)3-11(2-9)6-13;1-4(22)28-9-6-2-5-7(11(23)29-10(5)9)8(6)12(24)30-13(14(16,17)18,15(19,20)21)3-31(25,26)27;16-14(17,18)13(15(19,20)21,6-28(24,25)26)27-11(23)12-3-7-1-8(4-12)10(22)9(2-7)5-12;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;14-12(15,16)11(13(17,18)19,3-27(22,23)24)26-10(21)7-4-1-5-6(2-4)25-9(20)8(5)7;2*12-10(13,14)9(11(15,16)17,6-23(19,20)21)22-8(18)7-4-2-1-3-5-7;1-6(2,3)5(16)20-7(8(10,11)12,9(13,14)15)4-21(17,18)19/h9-17H,1-8H2,(H,34,35,36);9*1-15,19H;9-11H,1-8H2,(H,24,25,26);5-10H,2-3H2,1H3,(H,25,26,27);7-9H,1-6H2,(H,24,25,26);8-10H,1-7H2,(H,23,24,25);4-8H,1-3H2,(H,22,23,24);7H,1-6H2,(H,19,20,21);1-2,7H,3-6H2,(H,19,20,21);4H2,1-3H3,(H,17,18,19)/q;9*+1;;;;;;;;/p-9
InChIKeyKAGBVRJWGNHQBR-UHFFFAOYSA-E
XLogP68.90
TPSA900.07 Ų
H-Bond Donors
H-Bond Acceptors56
Rotatable Bonds66
Heavy Atoms428
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006554.24
LogP ≤ 568.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1056

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Frequently Asked Questions

What is the IUPAC name of CID 159075916?
The IUPAC name of CID 159075916 (CID 159075916) is not available.
What is the SMILES notation for CID 159075916?
The canonical SMILES for CID 159075916 is CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(CC12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1C2CC3OC(=O)C1C3C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC=CCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCCCC1.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C13.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.[H]P=[S+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 159075916?
The InChIKey is KAGBVRJWGNHQBR-UHFFFAOYSA-E. The full InChI is InChI=1S/C24H26F6O9S.9C18H16PS.C16H20F6O5S.C15H14F6O9S.C15H16F6O6S.C15H18F6O5S.C13H12F6O7S.C11H14F6O5S.C11H12F6O5S.C9H12F6O5S/c25-23(26,27)22(24(28,29)30,8-40(34,35)36)39-19(32)15-13-4-12-14(15)18(31)37-16(12)17(13)38-20(33)21-5-9-1-10(6-21)3-11(2-9)7-21;9*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)22,8-28(24,25)26)27-12(23)7-13-4-9-1-10(5-13)3-11(2-9)6-13;1-4(22)28-9-6-2-5-7(11(23)29-10(5)9)8(6)12(24)30-13(14(16,17)18,15(19,20)21)3-31(25,26)27;16-14(17,18)13(15(19,20)21,6-28(24,25)26)27-11(23)12-3-7-1-8(4-12)10(22)9(2-7)5-12;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;14-12(15,16)11(13(17,18)19,3-27(22,23)24)26-10(21)7-4-1-5-6(2-4)25-9(20)8(5)7;2*12-10(13,14)9(11(15,16)17,6-23(19,20)21)22-8(18)7-4-2-1-3-5-7;1-6(2,3)5(16)20-7(8(10,11)12,9(13,14)15)4-21(17,18)19/h9-17H,1-8H2,(H,34,35,36);9*1-15,19H;9-11H,1-8H2,(H,24,25,26);5-10H,2-3H2,1H3,(H,25,26,27);7-9H,1-6H2,(H,24,25,26);8-10H,1-7H2,(H,23,24,25);4-8H,1-3H2,(H,22,23,24);7H,1-6H2,(H,19,20,21);1-2,7H,3-6H2,(H,19,20,21);4H2,1-3H3,(H,17,18,19)/q;9*+1;;;;;;;;/p-9.
What are the key properties of CID 159075916?
CID 159075916 has a molecular weight of 6554.24 g/mol, XLogP of 68.90, 66 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159075916 is sourced from PubChem (CID 159075916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).