CID 159658487

C226H300BCl7N30NaO47S9 — CID 159658487

IUPAC—
SMILESC.CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(C=O)cc2)CC1.CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(CO)cc2)CC1.COC(=O)c1ccc(S(=O)(=O)Cl)cc1.COC(=O)c1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1.C[C@H](N)Cc1c[nH]c2ccccc12.C[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)N1.C[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(S(=O)(=O)NC3CCNCC3)cc2)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(=O)(=O)NC3CCNCC3)cc2)N1C(=O)CCl.O=C(Cl)CCl.[B].[H-].[Na+]
InChIInChI=1S/2C30H37ClN4O5S.C28H36N4O4S.2C25H29ClN4O3S.C18H26N2O6S.C17H26N2O5S.C17H24N2O5S.C11H14N2.C10H20N2O2.C8H7ClO4S.C2H2Cl2O.2C2H4O2.CH4.B.Na.H/c2*1-19-17-24-23-7-5-6-8-25(23)32-27(24)28(35(19)26(36)18-31)20-9-11-22(12-10-20)41(38,39)33-21-13-15-34(16-14-21)29(37)40-30(2,3)4;1-18-17-23-22-7-5-6-8-24(22)30-26(23)25(29-18)19-9-11-21(12-10-19)37(34,35)31-20-13-15-32(16-14-20)27(33)36-28(2,3)4;2*1-16-14-21-20-4-2-3-5-22(20)28-24(21)25(30(16)23(31)15-26)17-6-8-19(9-7-17)34(32,33)29-18-10-12-27-13-11-18;1-18(2,3)26-17(22)20-11-9-14(10-12-20)19-27(23,24)15-7-5-13(6-8-15)16(21)25-4;2*1-17(2,3)24-16(21)19-10-8-14(9-11-19)18-25(22,23)15-6-4-13(12-20)5-7-15;1-8(12)6-9-7-13-11-5-3-2-4-10(9)11;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-13-8(10)6-2-4-7(5-3-6)14(9,11)12;3-1-2(4)5;2*1-2(3)4;;;;/h2*5-12,19,21,28,32-33H,13-18H2,1-4H3;5-12,18,20,25,29-31H,13-17H2,1-4H3;2*2-9,16,18,25,27-29H,10-15H2,1H3;5-8,14,19H,9-12H2,1-4H3;4-7,14,18,20H,8-12H2,1-3H3;4-7,12,14,18H,8-11H2,1-3H3;2-5,7-8,13H,6,12H2,1H3;8H,4-7,11H2,1-3H3;2-5H,1H3;1H2;2*1H3,(H,3,4);1H4;;;/q;;;;;;;;;;;;;;;;+1;-1/t19-,28+;19-,28-;18-,25?;16-,25+;16-,25-;;;;8-;;;;;;;;;/m00000...0........./s1
InChIKeySQWISDAOCHPEPO-NPLQCYEZSA-N
MW4759.63 g/mol
LogP30.49
Rot. Bonds41

About CID 159658487

CID 159658487 (PubChem CID 159658487) has the molecular formula C226H300BCl7N30NaO47S9 and a molecular weight of 4759.63 g/mol.

Molecular Properties

Compound NameCID 159658487
PubChem CID159658487
Molecular FormulaC226H300BCl7N30NaO47S9
Molecular Weight4759.63 g/mol
Exact Mass4752.73
IUPAC Name—
SMILESC.CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(C=O)cc2)CC1.CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(CO)cc2)CC1.COC(=O)c1ccc(S(=O)(=O)Cl)cc1.COC(=O)c1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1.C[C@H](N)Cc1c[nH]c2ccccc12.C[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)N1.C[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(S(=O)(=O)NC3CCNCC3)cc2)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(=O)(=O)NC3CCNCC3)cc2)N1C(=O)CCl.O=C(Cl)CCl.[B].[H-].[Na+]
InChIInChI=1S/2C30H37ClN4O5S.C28H36N4O4S.2C25H29ClN4O3S.C18H26N2O6S.C17H26N2O5S.C17H24N2O5S.C11H14N2.C10H20N2O2.C8H7ClO4S.C2H2Cl2O.2C2H4O2.CH4.B.Na.H/c2*1-19-17-24-23-7-5-6-8-25(23)32-27(24)28(35(19)26(36)18-31)20-9-11-22(12-10-20)41(38,39)33-21-13-15-34(16-14-21)29(37)40-30(2,3)4;1-18-17-23-22-7-5-6-8-24(22)30-26(23)25(29-18)19-9-11-21(12-10-19)37(34,35)31-20-13-15-32(16-14-20)27(33)36-28(2,3)4;2*1-16-14-21-20-4-2-3-5-22(20)28-24(21)25(30(16)23(31)15-26)17-6-8-19(9-7-17)34(32,33)29-18-10-12-27-13-11-18;1-18(2,3)26-17(22)20-11-9-14(10-12-20)19-27(23,24)15-7-5-13(6-8-15)16(21)25-4;2*1-17(2,3)24-16(21)19-10-8-14(9-11-19)18-25(22,23)15-6-4-13(12-20)5-7-15;1-8(12)6-9-7-13-11-5-3-2-4-10(9)11;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-13-8(10)6-2-4-7(5-3-6)14(9,11)12;3-1-2(4)5;2*1-2(3)4;;;;/h2*5-12,19,21,28,32-33H,13-18H2,1-4H3;5-12,18,20,25,29-31H,13-17H2,1-4H3;2*2-9,16,18,25,27-29H,10-15H2,1H3;5-8,14,19H,9-12H2,1-4H3;4-7,14,18,20H,8-12H2,1-3H3;4-7,12,14,18H,8-11H2,1-3H3;2-5,7-8,13H,6,12H2,1H3;8H,4-7,11H2,1-3H3;2-5H,1H3;1H2;2*1H3,(H,3,4);1H4;;;/q;;;;;;;;;;;;;;;;+1;-1/t19-,28+;19-,28-;18-,25?;16-,25+;16-,25-;;;;8-;;;;;;;;;/m00000...0........./s1
InChIKeySQWISDAOCHPEPO-NPLQCYEZSA-N
XLogP30.49
TPSA1055.96 Ų
H-Bond Donors22
H-Bond Acceptors50
Rotatable Bonds41
Heavy Atoms321
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004759.63
LogP ≤ 530.49
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1050

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Frequently Asked Questions

What is the IUPAC name of CID 159658487?
The IUPAC name of CID 159658487 (CID 159658487) is not available.
What is the SMILES notation for CID 159658487?
The canonical SMILES for CID 159658487 is C.CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(C=O)cc2)CC1.CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(CO)cc2)CC1.COC(=O)c1ccc(S(=O)(=O)Cl)cc1.COC(=O)c1ccc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1.C[C@H](N)Cc1c[nH]c2ccccc12.C[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)N1.C[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(S(=O)(=O)NC3CCNCC3)cc2)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)N1C(=O)CCl.C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(=O)(=O)NC3CCNCC3)cc2)N1C(=O)CCl.O=C(Cl)CCl.[B].[H-].[Na+].
What is the InChIKey of CID 159658487?
The InChIKey is SQWISDAOCHPEPO-NPLQCYEZSA-N. The full InChI is InChI=1S/2C30H37ClN4O5S.C28H36N4O4S.2C25H29ClN4O3S.C18H26N2O6S.C17H26N2O5S.C17H24N2O5S.C11H14N2.C10H20N2O2.C8H7ClO4S.C2H2Cl2O.2C2H4O2.CH4.B.Na.H/c2*1-19-17-24-23-7-5-6-8-25(23)32-27(24)28(35(19)26(36)18-31)20-9-11-22(12-10-20)41(38,39)33-21-13-15-34(16-14-21)29(37)40-30(2,3)4;1-18-17-23-22-7-5-6-8-24(22)30-26(23)25(29-18)19-9-11-21(12-10-19)37(34,35)31-20-13-15-32(16-14-20)27(33)36-28(2,3)4;2*1-16-14-21-20-4-2-3-5-22(20)28-24(21)25(30(16)23(31)15-26)17-6-8-19(9-7-17)34(32,33)29-18-10-12-27-13-11-18;1-18(2,3)26-17(22)20-11-9-14(10-12-20)19-27(23,24)15-7-5-13(6-8-15)16(21)25-4;2*1-17(2,3)24-16(21)19-10-8-14(9-11-19)18-25(22,23)15-6-4-13(12-20)5-7-15;1-8(12)6-9-7-13-11-5-3-2-4-10(9)11;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-13-8(10)6-2-4-7(5-3-6)14(9,11)12;3-1-2(4)5;2*1-2(3)4;;;;/h2*5-12,19,21,28,32-33H,13-18H2,1-4H3;5-12,18,20,25,29-31H,13-17H2,1-4H3;2*2-9,16,18,25,27-29H,10-15H2,1H3;5-8,14,19H,9-12H2,1-4H3;4-7,14,18,20H,8-12H2,1-3H3;4-7,12,14,18H,8-11H2,1-3H3;2-5,7-8,13H,6,12H2,1H3;8H,4-7,11H2,1-3H3;2-5H,1H3;1H2;2*1H3,(H,3,4);1H4;;;/q;;;;;;;;;;;;;;;;+1;-1/t19-,28+;19-,28-;18-,25?;16-,25+;16-,25-;;;;8-;;;;;;;;;/m00000...0........./s1.
What are the key properties of CID 159658487?
CID 159658487 has a molecular weight of 4759.63 g/mol, XLogP of 30.49, 41 rotatable bonds, 22 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159658487 is sourced from PubChem (CID 159658487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).