CID 172959141

C117H228BN20O31S4 — CID 172959141

IUPAC—
SMILESC.C.C.C.C.C.C.C.C.C.CC(=O)N[C@@H](CC/C=N\NC(N)=S)C(=O)O.CC(C)(C)OC(=O)[C@H](CC/C=N\NC(N)=S)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@H](CCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(O)C#N.COC.COC(=O)C(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](CCC=O)NC(C)=O)C(C)C)CC(C)C.COC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](CC/C=N\NC(N)=S)NC(C)=O)C(C)C)CC(C)C.NNC(N)=S.[B]
InChIInChI=1S/C27H45N5O6S.C26H42N2O7.C20H36N4O6S.C19H33NO7.C8H14N4O3S.C4H7NO.C2H6O.CH5N3S.10CH4.B/c1-16(2)13-19(26(37)38-6)14-24(35)22-10-8-12-32(22)25(36)20(17(3)4)15-23(34)21(30-18(5)33)9-7-11-29-31-27(28)39;1-16(2)13-19(26(34)35-6)14-24(32)22-10-7-11-28(22)25(33)20(17(3)4)15-23(31)21(9-8-12-29)27-18(5)30;1-18(2,3)28-14(25)13(11-10-12-22-23-15(21)31)24(16(26)29-19(4,5)6)17(27)30-20(7,8)9;1-17(2,3)25-14(22)13(11-10-12-21)20(15(23)26-18(4,5)6)16(24)27-19(7,8)9;1-5(13)11-6(7(14)15)3-2-4-10-12-8(9)16;1-4(2,6)3-5;1-3-2;2-1(5)4-3;;;;;;;;;;;/h11,16-17,19-22H,7-10,12-15H2,1-6H3,(H,30,33)(H3,28,31,39);12,16-17,19-22H,7-11,13-15H2,1-6H3,(H,27,30);12-13H,10-11H2,1-9H3,(H3,21,23,31);12-13H,10-11H2,1-9H3;4,6H,2-3H2,1H3,(H,11,13)(H,14,15)(H3,9,12,16);6H,1-2H3;1-2H3;3H2,(H3,2,4,5);10*1H4;/b29-11-;;22-12-;;10-4-;;;;;;;;;;;;;;/t19-,20+,21+,22+;19?,20-,21-,22-;2*13-;6-;;;;;;;;;;;;;;/m10000............../s1
InChIKeyRGBKCKLYXGCTBD-QGEMFCARSA-N
MW2550.30 g/mol
LogP16.30
Rot. Bonds48

About CID 172959141

CID 172959141 (PubChem CID 172959141) has the molecular formula C117H228BN20O31S4 and a molecular weight of 2550.30 g/mol.

Molecular Properties

Compound NameCID 172959141
PubChem CID172959141
Molecular FormulaC117H228BN20O31S4
Molecular Weight2550.30 g/mol
Exact Mass2548.59
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.C.C.CC(=O)N[C@@H](CC/C=N\NC(N)=S)C(=O)O.CC(C)(C)OC(=O)[C@H](CC/C=N\NC(N)=S)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@H](CCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(O)C#N.COC.COC(=O)C(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](CCC=O)NC(C)=O)C(C)C)CC(C)C.COC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](CC/C=N\NC(N)=S)NC(C)=O)C(C)C)CC(C)C.NNC(N)=S.[B]
InChIInChI=1S/C27H45N5O6S.C26H42N2O7.C20H36N4O6S.C19H33NO7.C8H14N4O3S.C4H7NO.C2H6O.CH5N3S.10CH4.B/c1-16(2)13-19(26(37)38-6)14-24(35)22-10-8-12-32(22)25(36)20(17(3)4)15-23(34)21(30-18(5)33)9-7-11-29-31-27(28)39;1-16(2)13-19(26(34)35-6)14-24(32)22-10-7-11-28(22)25(33)20(17(3)4)15-23(31)21(9-8-12-29)27-18(5)30;1-18(2,3)28-14(25)13(11-10-12-22-23-15(21)31)24(16(26)29-19(4,5)6)17(27)30-20(7,8)9;1-17(2,3)25-14(22)13(11-10-12-21)20(15(23)26-18(4,5)6)16(24)27-19(7,8)9;1-5(13)11-6(7(14)15)3-2-4-10-12-8(9)16;1-4(2,6)3-5;1-3-2;2-1(5)4-3;;;;;;;;;;;/h11,16-17,19-22H,7-10,12-15H2,1-6H3,(H,30,33)(H3,28,31,39);12,16-17,19-22H,7-11,13-15H2,1-6H3,(H,27,30);12-13H,10-11H2,1-9H3,(H3,21,23,31);12-13H,10-11H2,1-9H3;4,6H,2-3H2,1H3,(H,11,13)(H,14,15)(H3,9,12,16);6H,1-2H3;1-2H3;3H2,(H3,2,4,5);10*1H4;/b29-11-;;22-12-;;10-4-;;;;;;;;;;;;;;/t19-,20+,21+,22+;19?,20-,21-,22-;2*13-;6-;;;;;;;;;;;;;;/m10000............../s1
InChIKeyRGBKCKLYXGCTBD-QGEMFCARSA-N
XLogP16.30
TPSA753.07 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds48
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002550.30
LogP ≤ 516.30
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172959141?
The IUPAC name of CID 172959141 (CID 172959141) is not available.
What is the SMILES notation for CID 172959141?
The canonical SMILES for CID 172959141 is C.C.C.C.C.C.C.C.C.C.CC(=O)N[C@@H](CC/C=N\NC(N)=S)C(=O)O.CC(C)(C)OC(=O)[C@H](CC/C=N\NC(N)=S)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)[C@H](CCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(O)C#N.COC.COC(=O)C(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](CCC=O)NC(C)=O)C(C)C)CC(C)C.COC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](CC/C=N\NC(N)=S)NC(C)=O)C(C)C)CC(C)C.NNC(N)=S.[B].
What is the InChIKey of CID 172959141?
The InChIKey is RGBKCKLYXGCTBD-QGEMFCARSA-N. The full InChI is InChI=1S/C27H45N5O6S.C26H42N2O7.C20H36N4O6S.C19H33NO7.C8H14N4O3S.C4H7NO.C2H6O.CH5N3S.10CH4.B/c1-16(2)13-19(26(37)38-6)14-24(35)22-10-8-12-32(22)25(36)20(17(3)4)15-23(34)21(30-18(5)33)9-7-11-29-31-27(28)39;1-16(2)13-19(26(34)35-6)14-24(32)22-10-7-11-28(22)25(33)20(17(3)4)15-23(31)21(9-8-12-29)27-18(5)30;1-18(2,3)28-14(25)13(11-10-12-22-23-15(21)31)24(16(26)29-19(4,5)6)17(27)30-20(7,8)9;1-17(2,3)25-14(22)13(11-10-12-21)20(15(23)26-18(4,5)6)16(24)27-19(7,8)9;1-5(13)11-6(7(14)15)3-2-4-10-12-8(9)16;1-4(2,6)3-5;1-3-2;2-1(5)4-3;;;;;;;;;;;/h11,16-17,19-22H,7-10,12-15H2,1-6H3,(H,30,33)(H3,28,31,39);12,16-17,19-22H,7-11,13-15H2,1-6H3,(H,27,30);12-13H,10-11H2,1-9H3,(H3,21,23,31);12-13H,10-11H2,1-9H3;4,6H,2-3H2,1H3,(H,11,13)(H,14,15)(H3,9,12,16);6H,1-2H3;1-2H3;3H2,(H3,2,4,5);10*1H4;/b29-11-;;22-12-;;10-4-;;;;;;;;;;;;;;/t19-,20+,21+,22+;19?,20-,21-,22-;2*13-;6-;;;;;;;;;;;;;;/m10000............../s1.
What are the key properties of CID 172959141?
CID 172959141 has a molecular weight of 2550.30 g/mol, XLogP of 16.30, 48 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172959141 is sourced from PubChem (CID 172959141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).