CID 167695580

C133H236BN20O52S2 — CID 167695580

IUPAC—

SMILESCCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SC)C1=O)OC.CCC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)OC.CCC(CO)OC(COC(=O)NCCC(=O)N[C@@H](C)C(=O)OCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)OC.CCC(CO)OC(COC(=O)NCCC(=O)O)OC.[B]

InChIInChI=1S/C57H98N8O15.C30H52N6O14S.C28H49N5O12S.C11H21NO7.C7H16O4.B/c1-16-37(7)50(64(12)55(72)48(35(3)4)62-54(71)49(36(5)6)63(10)11)44(75-13)32-46(68)65-29-21-25-43(65)51(77-15)38(8)52(69)61-42(31-40-23-19-18-20-24-40)53(70)58-27-22-30-78-56(73)39(9)60-45(67)26-28-59-57(74)79-34-47(76-14)80-41(17-2)33-66;1-3-20(17-37)50-27(46-2)18-49-30(45)35-7-4-23(38)32-8-9-33-25(40)6-12-47-14-15-48-13-10-34-24(39)5-11-36-26(41)16-22(28(36)42)51-19-21(31)29(43)44;1-4-20(18-34)45-26(41-2)19-44-28(40)32-8-5-22(35)29-9-10-30-24(37)7-13-42-15-16-43-14-11-31-23(36)6-12-33-25(38)17-21(46-3)27(33)39;1-3-8(6-13)19-10(17-2)7-18-11(16)12-5-4-9(14)15;1-3-6(4-8)11-7(5-9)10-2;/h18-20,23-24,35-39,41-44,47-51,66H,16-17,21-22,25-34H2,1-15H3,(H,58,70)(H,59,74)(H,60,67)(H,61,69)(H,62,71);20-22,27,37H,3-19,31H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)(H,35,45)(H,43,44);20-21,26,34H,4-19H2,1-3H3,(H,29,35)(H,30,37)(H,31,36)(H,32,40);8,10,13H,3-7H2,1-2H3,(H,12,16)(H,14,15);6-9H,3-5H2,1-2H3;/t37-,38+,39-,41?,42-,43-,44+,47?,48-,49-,50-,51+;;;;;/m0...../s1

InChIKeyBUFDMGRBUVBHMB-GTPXUQBDSA-N

MW3022.38 g/mol

LogP-2.09

Rot. Bonds108

About CID 167695580

CID 167695580 (PubChem CID 167695580) has the molecular formula C133H236BN20O52S2 and a molecular weight of 3022.38 g/mol.

Molecular Properties

Compound Name	CID 167695580
PubChem CID	167695580
Molecular Formula	C133H236BN20O52S2
Molecular Weight	3022.38 g/mol
Exact Mass	3020.60
IUPAC Name	—
SMILES	CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SC)C1=O)OC.CCC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)OC.CCC(CO)OC(COC(=O)NCCC(=O)N[C@@H](C)C(=O)OCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)OC.CCC(CO)OC(COC(=O)NCCC(=O)O)OC.[B]
InChI	InChI=1S/C57H98N8O15.C30H52N6O14S.C28H49N5O12S.C11H21NO7.C7H16O4.B/c1-16-37(7)50(64(12)55(72)48(35(3)4)62-54(71)49(36(5)6)63(10)11)44(75-13)32-46(68)65-29-21-25-43(65)51(77-15)38(8)52(69)61-42(31-40-23-19-18-20-24-40)53(70)58-27-22-30-78-56(73)39(9)60-45(67)26-28-59-57(74)79-34-47(76-14)80-41(17-2)33-66;1-3-20(17-37)50-27(46-2)18-49-30(45)35-7-4-23(38)32-8-9-33-25(40)6-12-47-14-15-48-13-10-34-24(39)5-11-36-26(41)16-22(28(36)42)51-19-21(31)29(43)44;1-4-20(18-34)45-26(41-2)19-44-28(40)32-8-5-22(35)29-9-10-30-24(37)7-13-42-15-16-43-14-11-31-23(36)6-12-33-25(38)17-21(46-3)27(33)39;1-3-8(6-13)19-10(17-2)7-18-11(16)12-5-4-9(14)15;1-3-6(4-8)11-7(5-9)10-2;/h18-20,23-24,35-39,41-44,47-51,66H,16-17,21-22,25-34H2,1-15H3,(H,58,70)(H,59,74)(H,60,67)(H,61,69)(H,62,71);20-22,27,37H,3-19,31H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)(H,35,45)(H,43,44);20-21,26,34H,4-19H2,1-3H3,(H,29,35)(H,30,37)(H,31,36)(H,32,40);8,10,13H,3-7H2,1-2H3,(H,12,16)(H,14,15);6-9H,3-5H2,1-2H3;/t37-,38+,39-,41?,42-,43-,44+,47?,48-,49-,50-,51+;;;;;/m0...../s1
InChIKey	BUFDMGRBUVBHMB-GTPXUQBDSA-N
XLogP	-2.09
TPSA	958.92 Å²
H-Bond Donors	23
H-Bond Acceptors	54
Rotatable Bonds	108
Heavy Atoms	208
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3022.38
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 167695580?

The IUPAC name of CID 167695580 (CID 167695580) is not available.

What is the SMILES notation for CID 167695580?

The canonical SMILES for CID 167695580 is CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SC)C1=O)OC.CCC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)OC.CCC(CO)OC(COC(=O)NCCC(=O)N[C@@H](C)C(=O)OCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)OC.CCC(CO)OC(COC(=O)NCCC(=O)O)OC.[B].

What is the InChIKey of CID 167695580?

The InChIKey is BUFDMGRBUVBHMB-GTPXUQBDSA-N. The full InChI is InChI=1S/C57H98N8O15.C30H52N6O14S.C28H49N5O12S.C11H21NO7.C7H16O4.B/c1-16-37(7)50(64(12)55(72)48(35(3)4)62-54(71)49(36(5)6)63(10)11)44(75-13)32-46(68)65-29-21-25-43(65)51(77-15)38(8)52(69)61-42(31-40-23-19-18-20-24-40)53(70)58-27-22-30-78-56(73)39(9)60-45(67)26-28-59-57(74)79-34-47(76-14)80-41(17-2)33-66;1-3-20(17-37)50-27(46-2)18-49-30(45)35-7-4-23(38)32-8-9-33-25(40)6-12-47-14-15-48-13-10-34-24(39)5-11-36-26(41)16-22(28(36)42)51-19-21(31)29(43)44;1-4-20(18-34)45-26(41-2)19-44-28(40)32-8-5-22(35)29-9-10-30-24(37)7-13-42-15-16-43-14-11-31-23(36)6-12-33-25(38)17-21(46-3)27(33)39;1-3-8(6-13)19-10(17-2)7-18-11(16)12-5-4-9(14)15;1-3-6(4-8)11-7(5-9)10-2;/h18-20,23-24,35-39,41-44,47-51,66H,16-17,21-22,25-34H2,1-15H3,(H,58,70)(H,59,74)(H,60,67)(H,61,69)(H,62,71);20-22,27,37H,3-19,31H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)(H,35,45)(H,43,44);20-21,26,34H,4-19H2,1-3H3,(H,29,35)(H,30,37)(H,31,36)(H,32,40);8,10,13H,3-7H2,1-2H3,(H,12,16)(H,14,15);6-9H,3-5H2,1-2H3;/t37-,38+,39-,41?,42-,43-,44+,47?,48-,49-,50-,51+;;;;;/m0...../s1.

What are the key properties of CID 167695580?

CID 167695580 has a molecular weight of 3022.38 g/mol, XLogP of -2.09, 108 rotatable bonds, 23 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167695580 is sourced from PubChem (CID 167695580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).