CID 162827567

C72H78N4O13 — CID 162827567

About CID 162827567

CID 162827567 (PubChem CID 162827567) has the molecular formula C72H78N4O13 and a molecular weight of 1207.43 g/mol.

Molecular Properties

• Compound Name: CID 162827567
• PubChem CID: 162827567
• Molecular Formula: C72H78N4O13
• Molecular Weight: 1207.43 g/mol
• Exact Mass: 1206.56
• IUPAC Name: —
• SMILES: COc1cc2c(cc1O)C1=C[C@H]3C[C@@]4(C[C@]5(C[C@H]4C=O)N[C@H]4[C@H](CCC[C@@H]4O)C[C@@H]5n4c(-c5cccc(O)c5)cc5[nH]ccc54)[C@@H]4C[C@H](O)CC[C@@H]4[C@H]3[C@@H]2CC(=O)C[C@@H]([C@H](O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
• InChI: InChI=1S/C72H78N4O13/c1-87-63-33-51-50(32-62(63)85)53-27-42-35-71(38-72(36-43(71)37-78)66(28-41-9-7-14-60(83)69(41)75-72)76-57-20-21-73-56(57)34-58(76)40-8-6-10-44(79)26-40)54-30-45(80)17-18-49(54)68(42)52(51)29-46(81)31-65(61(84)24-39-16-19-59(82)64(25-39)88-23-22-77)89-67(86)15-5-3-12-48-47-11-2-4-13-55(47)74-70(48)53/h2,4,6,8,10-11,13,16,19-21,25-27,32-34,37,41-43,45,49,52,54,60-61,65-66,68-69,73-75,77,79-80,82-85H,7,9,12,14-15,17-18,22-24,28-31,35-36,38H2,1H3/t41-,42+,43+,45-,49+,52-,54-,60+,61-,65+,66+,68+,69+,71+,72+/m1/s1
• InChIKey: BKRLLWJTUMZSRW-CPVGHTACSA-N
• XLogP: 9.47
• TPSA: 269.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1207.43
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162827567?

The IUPAC name of CID 162827567 (CID 162827567) is not available.

What is the SMILES notation for CID 162827567?

The canonical SMILES for CID 162827567 is COc1cc2c(cc1O)C1=C[C@H]3C[C@@]4(C[C@]5(C[C@H]4C=O)N[C@H]4[C@H](CCC[C@@H]4O)C[C@@H]5n4c(-c5cccc(O)c5)cc5[nH]ccc54)[C@@H]4C[C@H](O)CC[C@@H]4[C@H]3[C@@H]2CC(=O)C[C@@H]([C@H](O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21.

What is the InChIKey of CID 162827567?

The InChIKey is BKRLLWJTUMZSRW-CPVGHTACSA-N. The full InChI is InChI=1S/C72H78N4O13/c1-87-63-33-51-50(32-62(63)85)53-27-42-35-71(38-72(36-43(71)37-78)66(28-41-9-7-14-60(83)69(41)75-72)76-57-20-21-73-56(57)34-58(76)40-8-6-10-44(79)26-40)54-30-45(80)17-18-49(54)68(42)52(51)29-46(81)31-65(61(84)24-39-16-19-59(82)64(25-39)88-23-22-77)89-67(86)15-5-3-12-48-47-11-2-4-13-55(47)74-70(48)53/h2,4,6,8,10-11,13,16,19-21,25-27,32-34,37,41-43,45,49,52,54,60-61,65-66,68-69,73-75,77,79-80,82-85H,7,9,12,14-15,17-18,22-24,28-31,35-36,38H2,1H3/t41-,42+,43+,45-,49+,52-,54-,60+,61-,65+,66+,68+,69+,71+,72+/m1/s1.

What are the key properties of CID 162827567?

CID 162827567 has a molecular weight of 1207.43 g/mol, XLogP of 9.47, 10 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162827567 is sourced from PubChem (CID 162827567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).