CID 163152019

C84H98N4O12 — CID 163152019

About CID 163152019

CID 163152019 (PubChem CID 163152019) has the molecular formula C84H98N4O12 and a molecular weight of 1355.72 g/mol.

Molecular Properties

• Compound Name: CID 163152019
• PubChem CID: 163152019
• Molecular Formula: C84H98N4O12
• Molecular Weight: 1355.72 g/mol
• Exact Mass: 1354.72
• IUPAC Name: —
• SMILES: C/C=C(\C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H]2C4=CCNC(N)=C4[C@@H]([C@H]4CCC5=C6C=C[C@@H](C)NC6NC=C5C[C@H]4[C@]1(C)O3)[C@@]1(CCC3(CCCC3)C1)Cc1ccc(O)cc1[C@H]2CO)[C@@]1(O)C[C@@H]2c3cccc4c3[C@]3(C=C[C@@H]2[C@@H]1C3)C[C@@]1(CC[C@H]2CCCC[C@]2(O)C1)[C@@H]4O
• InChI: InChI=1S/C84H98N4O12/c1-4-60(84(97)35-58-50-20-26-80(36-62(50)84)41-82(74(94)55-12-9-11-51(58)69(55)80)25-19-46-10-5-6-24-83(46,96)42-82)77(95)99-64-33-57-71(93)67-63(92)32-48(38-89)98-73(67)68-65-54-21-29-86-75(85)66(54)70(81(28-27-79(40-81)22-7-8-23-79)34-44-14-15-47(91)31-56(44)59(65)39-90)53-18-17-49-45(30-61(53)78(64,3)100-72(57)68)37-87-76-52(49)16-13-43(2)88-76/h4,9,11-16,20-21,26,31-32,37,43,46,50,53,58-59,61-62,64-65,70,74,76,86-91,93-94,96-97H,5-8,10,17-19,22-25,27-30,33-36,38-42,85H2,1-3H3/b60-4+/t43-,46-,50+,53+,58+,59-,61-,62+,64-,65-,70-,74-,76?,78+,80+,81+,82-,83+,84+/m1/s1
• InChIKey: NRRHRGXSPYDQDI-SVPJSWSBSA-N
• XLogP: 11.69
• TPSA: 269.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1355.72
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163152019?

The IUPAC name of CID 163152019 (CID 163152019) is not available.

What is the SMILES notation for CID 163152019?

The canonical SMILES for CID 163152019 is C/C=C(\C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H]2C4=CCNC(N)=C4[C@@H]([C@H]4CCC5=C6C=C[C@@H](C)NC6NC=C5C[C@H]4[C@]1(C)O3)[C@@]1(CCC3(CCCC3)C1)Cc1ccc(O)cc1[C@H]2CO)[C@@]1(O)C[C@@H]2c3cccc4c3[C@]3(C=C[C@@H]2[C@@H]1C3)C[C@@]1(CC[C@H]2CCCC[C@]2(O)C1)[C@@H]4O.

What is the InChIKey of CID 163152019?

The InChIKey is NRRHRGXSPYDQDI-SVPJSWSBSA-N. The full InChI is InChI=1S/C84H98N4O12/c1-4-60(84(97)35-58-50-20-26-80(36-62(50)84)41-82(74(94)55-12-9-11-51(58)69(55)80)25-19-46-10-5-6-24-83(46,96)42-82)77(95)99-64-33-57-71(93)67-63(92)32-48(38-89)98-73(67)68-65-54-21-29-86-75(85)66(54)70(81(28-27-79(40-81)22-7-8-23-79)34-44-14-15-47(91)31-56(44)59(65)39-90)53-18-17-49-45(30-61(53)78(64,3)100-72(57)68)37-87-76-52(49)16-13-43(2)88-76/h4,9,11-16,20-21,26,31-32,37,43,46,50,53,58-59,61-62,64-65,70,74,76,86-91,93-94,96-97H,5-8,10,17-19,22-25,27-30,33-36,38-42,85H2,1-3H3/b60-4+/t43-,46-,50+,53+,58+,59-,61-,62+,64-,65-,70-,74-,76?,78+,80+,81+,82-,83+,84+/m1/s1.

What are the key properties of CID 163152019?

CID 163152019 has a molecular weight of 1355.72 g/mol, XLogP of 11.69, 5 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163152019 is sourced from PubChem (CID 163152019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).