CID 161246775

C199H309N17O50S5 — CID 161246775

IUPAC—
SMILESCS(=O)(=O)O.CS(=O)(=O)O.C[C@H](N)C(=O)NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.NC(N)=NC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.NC1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1.NCCC(=O)NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.NNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.NOCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.N[C@H]1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)C1.O=C(CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CCS(=O)(=O)CC1.O=C(NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)[C@@H]1CCCN1
InChIInChI=1S/C23H36N2O4.2C22H34N2O4.C22H33NO6S.2C20H32N2O4.C19H29N3O4.C18H28N2O4.C17H27NO4.2C7H8O3S.2CH4O3S/c24-20-3-7-25(8-4-20)21(26)14-15-1-5-22(6-2-15)27-23(29-28-22)18-10-16-9-17(12-18)13-19(23)11-16;23-19-3-6-24(13-19)20(25)12-14-1-4-21(5-2-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15;25-20(19-2-1-7-23-19)24-13-14-3-5-21(6-4-14)26-22(28-27-21)17-9-15-8-16(11-17)12-18(22)10-15;24-20(23-5-7-30(25,26)8-6-23)14-15-1-3-21(4-2-15)27-22(29-28-21)18-10-16-9-17(12-18)13-19(22)11-16;1-12(21)18(23)22-11-13-2-4-19(5-3-13)24-20(26-25-19)16-7-14-6-15(9-16)10-17(20)8-14;21-6-3-18(23)22-12-13-1-4-19(5-2-13)24-20(26-25-19)16-8-14-7-15(10-16)11-17(20)9-14;20-17(21)22-16(23)10-11-1-3-18(4-2-11)24-19(26-25-18)14-6-12-5-13(8-14)9-15(19)7-12;19-20-16(21)10-11-1-3-17(4-2-11)22-18(24-23-17)14-6-12-5-13(8-14)9-15(18)7-12;18-19-10-11-1-3-16(4-2-11)20-17(22-21-16)14-6-12-5-13(8-14)9-15(17)7-12;2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h15-20H,1-14,24H2;14-19H,1-13,23H2;14-19,23H,1-13H2,(H,24,25);15-19H,1-14H2;12-17H,2-11,21H2,1H3,(H,22,23);13-17H,1-12,21H2,(H,22,23);11-15H,1-10H2,(H4,20,21,22,23);11-15H,1-10,19H2,(H,20,21);11-15H,1-10,18H2;2*2-5H,1H3,(H,8,9,10);2*1H3,(H,2,3,4)/t;2*14?,15?,16?,17?,18?,19-,21?,22?;;12-,13?,14?,15?,16?,17?,19?,20?;;;;;;;;/m.00.0......../s1
InChIKeyPAQOZYCXARNFFB-CIFZXNHPSA-N
MW3900.07 g/mol
LogP25.72
Rot. Bonds24

About CID 161246775

CID 161246775 (PubChem CID 161246775) has the molecular formula C199H309N17O50S5 and a molecular weight of 3900.07 g/mol.

Molecular Properties

Compound NameCID 161246775
PubChem CID161246775
Molecular FormulaC199H309N17O50S5
Molecular Weight3900.07 g/mol
Exact Mass3897.08
IUPAC Name—
SMILESCS(=O)(=O)O.CS(=O)(=O)O.C[C@H](N)C(=O)NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.NC(N)=NC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.NC1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1.NCCC(=O)NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.NNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.NOCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.N[C@H]1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)C1.O=C(CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CCS(=O)(=O)CC1.O=C(NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)[C@@H]1CCCN1
InChIInChI=1S/C23H36N2O4.2C22H34N2O4.C22H33NO6S.2C20H32N2O4.C19H29N3O4.C18H28N2O4.C17H27NO4.2C7H8O3S.2CH4O3S/c24-20-3-7-25(8-4-20)21(26)14-15-1-5-22(6-2-15)27-23(29-28-22)18-10-16-9-17(12-18)13-19(23)11-16;23-19-3-6-24(13-19)20(25)12-14-1-4-21(5-2-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15;25-20(19-2-1-7-23-19)24-13-14-3-5-21(6-4-14)26-22(28-27-21)17-9-15-8-16(11-17)12-18(22)10-15;24-20(23-5-7-30(25,26)8-6-23)14-15-1-3-21(4-2-15)27-22(29-28-21)18-10-16-9-17(12-18)13-19(22)11-16;1-12(21)18(23)22-11-13-2-4-19(5-3-13)24-20(26-25-19)16-7-14-6-15(9-16)10-17(20)8-14;21-6-3-18(23)22-12-13-1-4-19(5-2-13)24-20(26-25-19)16-8-14-7-15(10-16)11-17(20)9-14;20-17(21)22-16(23)10-11-1-3-18(4-2-11)24-19(26-25-18)14-6-12-5-13(8-14)9-15(19)7-12;19-20-16(21)10-11-1-3-17(4-2-11)22-18(24-23-17)14-6-12-5-13(8-14)9-15(18)7-12;18-19-10-11-1-3-16(4-2-11)20-17(22-21-16)14-6-12-5-13(8-14)9-15(17)7-12;2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h15-20H,1-14,24H2;14-19H,1-13,23H2;14-19,23H,1-13H2,(H,24,25);15-19H,1-14H2;12-17H,2-11,21H2,1H3,(H,22,23);13-17H,1-12,21H2,(H,22,23);11-15H,1-10H2,(H4,20,21,22,23);11-15H,1-10,19H2,(H,20,21);11-15H,1-10,18H2;2*2-5H,1H3,(H,8,9,10);2*1H3,(H,2,3,4)/t;2*14?,15?,16?,17?,18?,19-,21?,22?;;12-,13?,14?,15?,16?,17?,19?,20?;;;;;;;;/m.00.0......../s1
InChIKeyPAQOZYCXARNFFB-CIFZXNHPSA-N
XLogP25.72
TPSA937.01 Ų
H-Bond Donors17
H-Bond Acceptors53
Rotatable Bonds24
Heavy Atoms271
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003900.07
LogP ≤ 525.72
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1053

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Frequently Asked Questions

What is the IUPAC name of CID 161246775?
The IUPAC name of CID 161246775 (CID 161246775) is not available.
What is the SMILES notation for CID 161246775?
The canonical SMILES for CID 161246775 is CS(=O)(=O)O.CS(=O)(=O)O.C[C@H](N)C(=O)NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.NC(N)=NC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.NC1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1.NCCC(=O)NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.NNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.NOCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.N[C@H]1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)C1.O=C(CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CCS(=O)(=O)CC1.O=C(NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)[C@@H]1CCCN1.
What is the InChIKey of CID 161246775?
The InChIKey is PAQOZYCXARNFFB-CIFZXNHPSA-N. The full InChI is InChI=1S/C23H36N2O4.2C22H34N2O4.C22H33NO6S.2C20H32N2O4.C19H29N3O4.C18H28N2O4.C17H27NO4.2C7H8O3S.2CH4O3S/c24-20-3-7-25(8-4-20)21(26)14-15-1-5-22(6-2-15)27-23(29-28-22)18-10-16-9-17(12-18)13-19(23)11-16;23-19-3-6-24(13-19)20(25)12-14-1-4-21(5-2-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15;25-20(19-2-1-7-23-19)24-13-14-3-5-21(6-4-14)26-22(28-27-21)17-9-15-8-16(11-17)12-18(22)10-15;24-20(23-5-7-30(25,26)8-6-23)14-15-1-3-21(4-2-15)27-22(29-28-21)18-10-16-9-17(12-18)13-19(22)11-16;1-12(21)18(23)22-11-13-2-4-19(5-3-13)24-20(26-25-19)16-7-14-6-15(9-16)10-17(20)8-14;21-6-3-18(23)22-12-13-1-4-19(5-2-13)24-20(26-25-19)16-8-14-7-15(10-16)11-17(20)9-14;20-17(21)22-16(23)10-11-1-3-18(4-2-11)24-19(26-25-18)14-6-12-5-13(8-14)9-15(19)7-12;19-20-16(21)10-11-1-3-17(4-2-11)22-18(24-23-17)14-6-12-5-13(8-14)9-15(18)7-12;18-19-10-11-1-3-16(4-2-11)20-17(22-21-16)14-6-12-5-13(8-14)9-15(17)7-12;2*1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h15-20H,1-14,24H2;14-19H,1-13,23H2;14-19,23H,1-13H2,(H,24,25);15-19H,1-14H2;12-17H,2-11,21H2,1H3,(H,22,23);13-17H,1-12,21H2,(H,22,23);11-15H,1-10H2,(H4,20,21,22,23);11-15H,1-10,19H2,(H,20,21);11-15H,1-10,18H2;2*2-5H,1H3,(H,8,9,10);2*1H3,(H,2,3,4)/t;2*14?,15?,16?,17?,18?,19-,21?,22?;;12-,13?,14?,15?,16?,17?,19?,20?;;;;;;;;/m.00.0......../s1.
What are the key properties of CID 161246775?
CID 161246775 has a molecular weight of 3900.07 g/mol, XLogP of 25.72, 24 rotatable bonds, 17 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161246775 is sourced from PubChem (CID 161246775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).