CID 162825578

C63H72N4O7 — CID 162825578

IUPAC—
SMILESN[C@H]1NC[C@@H]2c3c1ccc1c3[C@H](c3c[nH]c4cn(cc34)[C@H]3Oc4cc(CCC(=O)C[C@H](O)[C@H]5C=C6C=C[C@H]7CCCC[C@@H]7[C@@H]6C[C@@H]5O)c(O)cc4OC#CC4(CCCC4)[C@H]3C#C[C@H]1O)C1(CCCC1)C21CCCC1
InChIInChI=1S/C63H72N4O7/c64-59-42-16-15-41-50(69)18-17-47-60(67-34-46-45(32-65-49(46)35-67)58-57(41)56(42)48(33-66-59)62(21-5-6-22-62)63(58)23-7-8-24-63)74-55-28-38(51(70)31-54(55)73-26-25-61(47)19-3-4-20-61)13-14-39(68)29-52(71)44-27-37-12-11-36-9-1-2-10-40(36)43(37)30-53(44)72/h11-12,15-16,27-28,31-32,34-36,40,43-44,47-48,50,52-53,58-60,65-66,69-72H,1-10,13-14,19-24,29-30,33,64H2/t36-,40+,43-,44-,47+,48-,50-,52+,53+,58+,59+,60+/m1/s1
InChIKeyAMZRSXDYQQOLHK-RTWJNSHCSA-N
MW997.29 g/mol
LogP10.30
Rot. Bonds6

About CID 162825578

CID 162825578 (PubChem CID 162825578) has the molecular formula C63H72N4O7 and a molecular weight of 997.29 g/mol.

Molecular Properties

Compound NameCID 162825578
PubChem CID162825578
Molecular FormulaC63H72N4O7
Molecular Weight997.29 g/mol
Exact Mass996.54
IUPAC Name—
SMILESN[C@H]1NC[C@@H]2c3c1ccc1c3[C@H](c3c[nH]c4cn(cc34)[C@H]3Oc4cc(CCC(=O)C[C@H](O)[C@H]5C=C6C=C[C@H]7CCCC[C@@H]7[C@@H]6C[C@@H]5O)c(O)cc4OC#CC4(CCCC4)[C@H]3C#C[C@H]1O)C1(CCCC1)C21CCCC1
InChIInChI=1S/C63H72N4O7/c64-59-42-16-15-41-50(69)18-17-47-60(67-34-46-45(32-65-49(46)35-67)58-57(41)56(42)48(33-66-59)62(21-5-6-22-62)63(58)23-7-8-24-63)74-55-28-38(51(70)31-54(55)73-26-25-61(47)19-3-4-20-61)13-14-39(68)29-52(71)44-27-37-12-11-36-9-1-2-10-40(36)43(37)30-53(44)72/h11-12,15-16,27-28,31-32,34-36,40,43-44,47-48,50,52-53,58-60,65-66,69-72H,1-10,13-14,19-24,29-30,33,64H2/t36-,40+,43-,44-,47+,48-,50-,52+,53+,58+,59+,60+/m1/s1
InChIKeyAMZRSXDYQQOLHK-RTWJNSHCSA-N
XLogP10.30
TPSA175.22 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.29
LogP ≤ 510.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162825578?
The IUPAC name of CID 162825578 (CID 162825578) is not available.
What is the SMILES notation for CID 162825578?
The canonical SMILES for CID 162825578 is N[C@H]1NC[C@@H]2c3c1ccc1c3[C@H](c3c[nH]c4cn(cc34)[C@H]3Oc4cc(CCC(=O)C[C@H](O)[C@H]5C=C6C=C[C@H]7CCCC[C@@H]7[C@@H]6C[C@@H]5O)c(O)cc4OC#CC4(CCCC4)[C@H]3C#C[C@H]1O)C1(CCCC1)C21CCCC1.
What is the InChIKey of CID 162825578?
The InChIKey is AMZRSXDYQQOLHK-RTWJNSHCSA-N. The full InChI is InChI=1S/C63H72N4O7/c64-59-42-16-15-41-50(69)18-17-47-60(67-34-46-45(32-65-49(46)35-67)58-57(41)56(42)48(33-66-59)62(21-5-6-22-62)63(58)23-7-8-24-63)74-55-28-38(51(70)31-54(55)73-26-25-61(47)19-3-4-20-61)13-14-39(68)29-52(71)44-27-37-12-11-36-9-1-2-10-40(36)43(37)30-53(44)72/h11-12,15-16,27-28,31-32,34-36,40,43-44,47-48,50,52-53,58-60,65-66,69-72H,1-10,13-14,19-24,29-30,33,64H2/t36-,40+,43-,44-,47+,48-,50-,52+,53+,58+,59+,60+/m1/s1.
What are the key properties of CID 162825578?
CID 162825578 has a molecular weight of 997.29 g/mol, XLogP of 10.30, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162825578 is sourced from PubChem (CID 162825578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).