CID 160742963

C111H121N14O56PS17 — CID 160742963

About CID 160742963

CID 160742963 (PubChem CID 160742963) has the molecular formula C111H121N14O56PS17 and a molecular weight of 3125.35 g/mol.

Molecular Properties

• Compound Name: CID 160742963
• PubChem CID: 160742963
• Molecular Formula: C111H121N14O56PS17
• Molecular Weight: 3125.35 g/mol
• Exact Mass: 3122.21
• IUPAC Name: —
• SMILES: C=C(C)C(=O)NCCCNC(=O)C(CS(=O)(=O)O)NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NC(CS(=O)(=O)O)C(=O)NCCCNC(=O)C(=C)C)cc(S(=O)(=O)NC(CS(=O)(=O)O)C(=O)NCCCNC(=O)C(=C)C)c4ccc1c2c34.C=C(C)C(=O)NCCCNC(=O)C(CS(=O)(=O)O)NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.C=C(C)C(=O)NCCCNS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.[3H]P=S
• InChI: InChI=1S/C46H61N9O22S6.C26H27N3O14S4.C23H22N2O10S3.C16H10O10S3.HPS/c1-25(2)41(57)47-14-7-17-50-44(60)32(22-78(63,64)65)53-81(72,73)36-20-35(56)28-10-11-30-37(82(74,75)54-33(23-79(66,67)68)45(61)51-18-8-15-48-42(58)26(3)4)21-38(31-13-12-29(36)39(28)40(30)31)83(76,77)55-34(24-80(69,70)71)46(62)52-19-9-16-49-43(59)27(5)6;1-13(2)25(31)27-8-3-9-28-26(32)18(12-44(33,34)35)29-45(36,37)20-10-19(30)14-4-5-16-21(46(38,39)40)11-22(47(41,42)43)17-7-6-15(20)23(14)24(16)17;1-12(2)23(27)24-8-3-9-25-36(28,29)18-10-17(26)13-4-5-15-19(37(30,31)32)11-20(38(33,34)35)16-7-6-14(18)21(13)22(15)16;17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;1-2/h10-13,20-21,32-34,53-56H,1,3,5,7-9,14-19,22-24H2,2,4,6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);4-7,10-11,18,29-30H,1,3,8-9,12H2,2H3,(H,27,31)(H,28,32)(H,33,34,35)(H,38,39,40)(H,41,42,43);4-7,10-11,25-26H,1,3,8-9H2,2H3,(H,24,27)(H,30,31,32)(H,33,34,35);1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);1H/i;;;;1T
• InChIKey: RVVFJQCYCKPCSG-JKSKNYFNSA-N
• XLogP: 2.77
• TPSA: 1171.74 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 46
• Rotatable Bonds: 58
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3125.35
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160742963?

The IUPAC name of CID 160742963 (CID 160742963) is not available.

What is the SMILES notation for CID 160742963?

The canonical SMILES for CID 160742963 is C=C(C)C(=O)NCCCNC(=O)C(CS(=O)(=O)O)NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)NC(CS(=O)(=O)O)C(=O)NCCCNC(=O)C(=C)C)cc(S(=O)(=O)NC(CS(=O)(=O)O)C(=O)NCCCNC(=O)C(=C)C)c4ccc1c2c34.C=C(C)C(=O)NCCCNC(=O)C(CS(=O)(=O)O)NS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.C=C(C)C(=O)NCCCNS(=O)(=O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.[3H]P=S.

What is the InChIKey of CID 160742963?

The InChIKey is RVVFJQCYCKPCSG-JKSKNYFNSA-N. The full InChI is InChI=1S/C46H61N9O22S6.C26H27N3O14S4.C23H22N2O10S3.C16H10O10S3.HPS/c1-25(2)41(57)47-14-7-17-50-44(60)32(22-78(63,64)65)53-81(72,73)36-20-35(56)28-10-11-30-37(82(74,75)54-33(23-79(66,67)68)45(61)51-18-8-15-48-42(58)26(3)4)21-38(31-13-12-29(36)39(28)40(30)31)83(76,77)55-34(24-80(69,70)71)46(62)52-19-9-16-49-43(59)27(5)6;1-13(2)25(31)27-8-3-9-28-26(32)18(12-44(33,34)35)29-45(36,37)20-10-19(30)14-4-5-16-21(46(38,39)40)11-22(47(41,42)43)17-7-6-15(20)23(14)24(16)17;1-12(2)23(27)24-8-3-9-25-36(28,29)18-10-17(26)13-4-5-15-19(37(30,31)32)11-20(38(33,34)35)16-7-6-14(18)21(13)22(15)16;17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;1-2/h10-13,20-21,32-34,53-56H,1,3,5,7-9,14-19,22-24H2,2,4,6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);4-7,10-11,18,29-30H,1,3,8-9,12H2,2H3,(H,27,31)(H,28,32)(H,33,34,35)(H,38,39,40)(H,41,42,43);4-7,10-11,25-26H,1,3,8-9H2,2H3,(H,24,27)(H,30,31,32)(H,33,34,35);1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);1H/i;;;;1T.

What are the key properties of CID 160742963?

CID 160742963 has a molecular weight of 3125.35 g/mol, XLogP of 2.77, 58 rotatable bonds, 29 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160742963 is sourced from PubChem (CID 160742963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).