CID 158021411

C138H157BIN17O20 — CID 158021411

About CID 158021411

CID 158021411 (PubChem CID 158021411) has the molecular formula C138H157BIN17O20 and a molecular weight of 2511.59 g/mol.

Molecular Properties

• Compound Name: CID 158021411
• PubChem CID: 158021411
• Molecular Formula: C138H157BIN17O20
• Molecular Weight: 2511.59 g/mol
• Exact Mass: 2510.09
• IUPAC Name: —
• SMILES: CC(C)(O)C(C)(C)O.COC[C@@H]1CC[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H]4C[C@H]4N3C(=O)[C@@H](NC(=O)OC)C(C)C)C6)[nH]2)C1.COC[C@@H]1CC[C@H](c2ncc(I)[nH]2)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H]4C[C@H]4N3C(=O)[C@@H](NC(=O)OC)C(C)C)C6)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1.[B]c1ccc2c(c1)COc1cc3c4c(ccc3cc1-2)N=C([C@@H]1C[C@H]2C[C@H]2N1C(=O)[C@@H](NC(=O)OC)C(C)C)C4
• InChI: InChI=1S/C50H53N7O8.C41H45N5O5.C31H30BN3O4.C10H15IN2O.C6H14O2/c1-26(2)44(54-49(60)63-4)48(59)57-40-18-31(40)19-41(57)38-20-35-34-21-43-36(17-29(34)12-14-37(35)52-38)33-13-11-30(16-32(33)25-65-43)39-22-51-46(53-39)42-15-27(24-62-3)23-56(42)47(58)45(55-50(61)64-5)28-9-7-6-8-10-28;1-21(2)38(45-41(48)50-4)40(47)46-35-14-26(35)15-36(46)33-16-30-29-17-37-31(13-23(29)8-10-32(30)43-33)28-9-7-24(12-27(28)20-51-37)34-18-42-39(44-34)25-6-5-22(11-25)19-49-3;1-15(2)29(34-31(37)38-3)30(36)35-26-10-17(26)11-27(35)25-12-22-21-13-28-23(9-16(21)4-7-24(22)33-25)20-6-5-19(32)8-18(20)14-39-28;1-14-6-7-2-3-8(4-7)10-12-5-9(11)13-10;1-5(2,7)6(3,4)8/h6-14,16-17,21-22,26-27,31,40-42,44-45H,15,18-20,23-25H2,1-5H3,(H,51,53)(H,54,60)(H,55,61);7-10,12-13,17-18,21-22,25-26,35-36,38H,5-6,11,14-16,19-20H2,1-4H3,(H,42,44)(H,45,48);4-9,13,15,17,26-27,29H,10-12,14H2,1-3H3,(H,34,37);5,7-8H,2-4,6H2,1H3,(H,12,13);7-8H,1-4H3/t27-,31+,40+,41-,42-,44-,45+;22-,25+,26-,35-,36+,38+;17-,26-,27+,29+;7-,8+;/m0111./s1
• InChIKey: VZGRRFYVWILZHG-XGHLAHNKSA-N
• XLogP: 22.00
• TPSA: 453.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2511.59
LogP ≤ 5	22.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158021411?

The IUPAC name of CID 158021411 (CID 158021411) is not available.

What is the SMILES notation for CID 158021411?

The canonical SMILES for CID 158021411 is CC(C)(O)C(C)(C)O.COC[C@@H]1CC[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H]4C[C@H]4N3C(=O)[C@@H](NC(=O)OC)C(C)C)C6)[nH]2)C1.COC[C@@H]1CC[C@H](c2ncc(I)[nH]2)C1.COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3C[C@H]4C[C@H]4N3C(=O)[C@@H](NC(=O)OC)C(C)C)C6)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1.[B]c1ccc2c(c1)COc1cc3c4c(ccc3cc1-2)N=C([C@@H]1C[C@H]2C[C@H]2N1C(=O)[C@@H](NC(=O)OC)C(C)C)C4.

What is the InChIKey of CID 158021411?

The InChIKey is VZGRRFYVWILZHG-XGHLAHNKSA-N. The full InChI is InChI=1S/C50H53N7O8.C41H45N5O5.C31H30BN3O4.C10H15IN2O.C6H14O2/c1-26(2)44(54-49(60)63-4)48(59)57-40-18-31(40)19-41(57)38-20-35-34-21-43-36(17-29(34)12-14-37(35)52-38)33-13-11-30(16-32(33)25-65-43)39-22-51-46(53-39)42-15-27(24-62-3)23-56(42)47(58)45(55-50(61)64-5)28-9-7-6-8-10-28;1-21(2)38(45-41(48)50-4)40(47)46-35-14-26(35)15-36(46)33-16-30-29-17-37-31(13-23(29)8-10-32(30)43-33)28-9-7-24(12-27(28)20-51-37)34-18-42-39(44-34)25-6-5-22(11-25)19-49-3;1-15(2)29(34-31(37)38-3)30(36)35-26-10-17(26)11-27(35)25-12-22-21-13-28-23(9-16(21)4-7-24(22)33-25)20-6-5-19(32)8-18(20)14-39-28;1-14-6-7-2-3-8(4-7)10-12-5-9(11)13-10;1-5(2,7)6(3,4)8/h6-14,16-17,21-22,26-27,31,40-42,44-45H,15,18-20,23-25H2,1-5H3,(H,51,53)(H,54,60)(H,55,61);7-10,12-13,17-18,21-22,25-26,35-36,38H,5-6,11,14-16,19-20H2,1-4H3,(H,42,44)(H,45,48);4-9,13,15,17,26-27,29H,10-12,14H2,1-3H3,(H,34,37);5,7-8H,2-4,6H2,1H3,(H,12,13);7-8H,1-4H3/t27-,31+,40+,41-,42-,44-,45+;22-,25+,26-,35-,36+,38+;17-,26-,27+,29+;7-,8+;/m0111./s1.

What are the key properties of CID 158021411?

CID 158021411 has a molecular weight of 2511.59 g/mol, XLogP of 22.00, 27 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158021411 is sourced from PubChem (CID 158021411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).