CID 162831674

About CID 162831674

CID 162831674 (PubChem CID 162831674) has the molecular formula C77H104N4O9 and a molecular weight of 1229.70 g/mol.

Molecular Properties

Compound Name	CID 162831674
PubChem CID	162831674
Molecular Formula	C77H104N4O9
Molecular Weight	1229.70 g/mol
Exact Mass	1228.78
IUPAC Name	—
SMILES	CC[C@@H]1CC[C@@H]2[C@H](C1)[C@H]1/C=C/C(=O)[C@@]3(Cc4ccc(O)c(OC)c4)CCC[C@H]3CC#CN=C(NC3CCCCC3)Nc3cc(cc4c3OC#CC3(CCCCC3)[C@@H]3C[C@](CNC)(C[C@@]35C=C[C@@H]3C[C@H]6CC[C@H](CO)[C@H]6O[C@@]3(O)C5)O4)[C@]13CCC[C@H]3[C@H]2CCCO
InChI	InChI=1S/C77H104N4O9/c1-4-50-21-25-58-59(19-14-37-82)61-20-12-33-76(61)56-42-63(81-71(80-57-17-7-5-8-18-57)79-36-13-16-54-15-11-32-75(54,68(85)28-26-62(76)60(58)39-50)44-51-22-27-64(84)65(40-51)87-3)70-66(43-56)89-74(49-78-2)45-67(72(35-38-88-70)30-9-6-10-31-72)73(47-74)34-29-55-41-52-23-24-53(46-83)69(52)90-77(55,86)48-73/h22,26-29,34,40,42-43,50,52-55,57-62,67,69,78,82-84,86H,4-12,14-21,23-25,30-33,37,39,41,44-49H2,1-3H3,(H2,79,80,81)/b28-26+/t50-,52-,53-,54+,55-,58+,59+,60+,61+,62-,67+,69+,73-,74-,75-,76+,77+/m1/s1
InChIKey	SVOLYKTXHXKXLD-HXXGDIMBSA-N
XLogP	13.22
TPSA	183.36 Å²
H-Bond Donors	7
H-Bond Acceptors	13
Rotatable Bonds	11
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1229.70
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 162831674?

The IUPAC name of CID 162831674 (CID 162831674) is not available.

What is the SMILES notation for CID 162831674?

The canonical SMILES for CID 162831674 is CC[C@@H]1CC[C@@H]2[C@H](C1)[C@H]1/C=C/C(=O)[C@@]3(Cc4ccc(O)c(OC)c4)CCC[C@H]3CC#CN=C(NC3CCCCC3)Nc3cc(cc4c3OC#CC3(CCCCC3)[C@@H]3C[C@](CNC)(C[C@@]35C=C[C@@H]3C[C@H]6CC[C@H](CO)[C@H]6O[C@@]3(O)C5)O4)[C@]13CCC[C@H]3[C@H]2CCCO.

What is the InChIKey of CID 162831674?

The InChIKey is SVOLYKTXHXKXLD-HXXGDIMBSA-N. The full InChI is InChI=1S/C77H104N4O9/c1-4-50-21-25-58-59(19-14-37-82)61-20-12-33-76(61)56-42-63(81-71(80-57-17-7-5-8-18-57)79-36-13-16-54-15-11-32-75(54,68(85)28-26-62(76)60(58)39-50)44-51-22-27-64(84)65(40-51)87-3)70-66(43-56)89-74(49-78-2)45-67(72(35-38-88-70)30-9-6-10-31-72)73(47-74)34-29-55-41-52-23-24-53(46-83)69(52)90-77(55,86)48-73/h22,26-29,34,40,42-43,50,52-55,57-62,67,69,78,82-84,86H,4-12,14-21,23-25,30-33,37,39,41,44-49H2,1-3H3,(H2,79,80,81)/b28-26+/t50-,52-,53-,54+,55-,58+,59+,60+,61+,62-,67+,69+,73-,74-,75-,76+,77+/m1/s1.

What are the key properties of CID 162831674?

CID 162831674 has a molecular weight of 1229.70 g/mol, XLogP of 13.22, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162831674 is sourced from PubChem (CID 162831674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).