CID 157388202

C97H147BN6NaO15 — CID 157388202

About CID 157388202

CID 157388202 (PubChem CID 157388202) has the molecular formula C97H147BN6NaO15 and a molecular weight of 1671.07 g/mol.

Molecular Properties

• Compound Name: CID 157388202
• PubChem CID: 157388202
• Molecular Formula: C97H147BN6NaO15
• Molecular Weight: 1671.07 g/mol
• Exact Mass: 1670.09
• IUPAC Name: —
• SMILES: C.CC(=O)OOC(C)=O.C[C@@H]1CN[C@H]2[C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC45CC53C)O[C@@H]2C1.C[C@H]1C[C@H]2O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC45CC53C)[C@H](C)[C@@H]2N(CCNC(=O)CCCCCNC(=O)CCc2ccccc2)C1.O=CCNC(=O)CCCCCNC(=O)CCc1ccccc1.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C45H67N3O4.C28H43NO2.C17H24N2O3.C4H6O4.C2H3BO2.CH4.Na/c1-30-25-38-41(48(28-30)24-23-47-39(50)13-9-6-10-22-46-40(51)17-14-32-11-7-5-8-12-32)31(2)45(52-38)21-19-36-35-16-15-33-26-34(49)18-20-42(33,3)37(35)27-44(36)29-43(44,45)4;1-16-11-23-24(29-14-16)17(2)28(31-23)10-8-21-20-6-5-18-12-19(30)7-9-25(18,3)22(20)13-27(21)15-26(27,28)4;20-14-13-19-16(21)9-5-2-6-12-18-17(22)11-10-15-7-3-1-4-8-15;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h5,7-8,11-12,15,30-31,34-38,41,49H,6,9-10,13-14,16-29H2,1-4H3,(H,46,51)(H,47,50);5,16-17,19-24,29-30H,6-15H2,1-4H3;1,3-4,7-8,14H,2,5-6,9-13H2,(H,18,22)(H,19,21);1-2H3;1H3;1H4;/q;;;;-1;;+1/t30-,31+,34-,35-,36-,37-,38+,41-,42-,43?,44?,45+;16-,17+,19-,20-,21-,22-,23+,24-,25-,26?,27?,28+;;;;;/m00...../s1
• InChIKey: ZFBLDUCCPSTWEQ-URPAYQOKSA-N
• XLogP: 11.21
• TPSA: 286.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1671.07
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157388202?

The IUPAC name of CID 157388202 (CID 157388202) is not available.

What is the SMILES notation for CID 157388202?

The canonical SMILES for CID 157388202 is C.CC(=O)OOC(C)=O.C[C@@H]1CN[C@H]2[C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC45CC53C)O[C@@H]2C1.C[C@H]1C[C@H]2O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC45CC53C)[C@H](C)[C@@H]2N(CCNC(=O)CCCCCNC(=O)CCc2ccccc2)C1.O=CCNC(=O)CCCCCNC(=O)CCc1ccccc1.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 157388202?

The InChIKey is ZFBLDUCCPSTWEQ-URPAYQOKSA-N. The full InChI is InChI=1S/C45H67N3O4.C28H43NO2.C17H24N2O3.C4H6O4.C2H3BO2.CH4.Na/c1-30-25-38-41(48(28-30)24-23-47-39(50)13-9-6-10-22-46-40(51)17-14-32-11-7-5-8-12-32)31(2)45(52-38)21-19-36-35-16-15-33-26-34(49)18-20-42(33,3)37(35)27-44(36)29-43(44,45)4;1-16-11-23-24(29-14-16)17(2)28(31-23)10-8-21-20-6-5-18-12-19(30)7-9-25(18,3)22(20)13-27(21)15-26(27,28)4;20-14-13-19-16(21)9-5-2-6-12-18-17(22)11-10-15-7-3-1-4-8-15;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h5,7-8,11-12,15,30-31,34-38,41,49H,6,9-10,13-14,16-29H2,1-4H3,(H,46,51)(H,47,50);5,16-17,19-24,29-30H,6-15H2,1-4H3;1,3-4,7-8,14H,2,5-6,9-13H2,(H,18,22)(H,19,21);1-2H3;1H3;1H4;/q;;;;-1;;+1/t30-,31+,34-,35-,36-,37-,38+,41-,42-,43?,44?,45+;16-,17+,19-,20-,21-,22-,23+,24-,25-,26?,27?,28+;;;;;/m00...../s1.

What are the key properties of CID 157388202?

CID 157388202 has a molecular weight of 1671.07 g/mol, XLogP of 11.21, 23 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157388202 is sourced from PubChem (CID 157388202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).