CID 162840561

C75H84N4O14 — CID 162840561

IUPAC—
SMILESCOc1cc2c(cc1O)C1=CC3CC4(CC5(NC(C(C)O)CC6CCc7ccc(O)cc7-c7cc8[nH]ccc8n7C65)C(CCCO)C4C=O)C4CC(O)CCC4C3C2CC(=O)CC(C(O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
InChIInChI=1S/C75H84N4O14/c1-40(83)60-29-43-15-14-42-16-17-45(84)30-51(42)63-36-61-62(21-22-76-61)79(63)73(43)75(78-60)39-74(58(38-82)56(75)10-7-23-80)37-44-28-55-52-34-66(89)67(91-2)35-53(52)54(71(44)50-19-18-46(85)32-57(50)74)31-47(86)33-69(65(88)26-41-13-20-64(87)68(27-41)92-25-24-81)93-70(90)12-6-4-9-49-48-8-3-5-11-59(48)77-72(49)55/h3,5,8,11,13,16-17,20-22,27-28,30,34-36,38,40,43-44,46,50,54,56-58,60,65,69,71,73,76-78,80-81,83-85,87-89H,7,9-10,12,14-15,18-19,23-26,29,31-33,37,39H2,1-2H3
InChIKeyWEVZOOWQRPOOOT-UHFFFAOYSA-N
MW1265.51 g/mol
LogP9.25
Rot. Bonds12

About CID 162840561

CID 162840561 (PubChem CID 162840561) has the molecular formula C75H84N4O14 and a molecular weight of 1265.51 g/mol.

Molecular Properties

Compound NameCID 162840561
PubChem CID162840561
Molecular FormulaC75H84N4O14
Molecular Weight1265.51 g/mol
Exact Mass1264.60
IUPAC Name—
SMILESCOc1cc2c(cc1O)C1=CC3CC4(CC5(NC(C(C)O)CC6CCc7ccc(O)cc7-c7cc8[nH]ccc8n7C65)C(CCCO)C4C=O)C4CC(O)CCC4C3C2CC(=O)CC(C(O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
InChIInChI=1S/C75H84N4O14/c1-40(83)60-29-43-15-14-42-16-17-45(84)30-51(42)63-36-61-62(21-22-76-61)79(63)73(43)75(78-60)39-74(58(38-82)56(75)10-7-23-80)37-44-28-55-52-34-66(89)67(91-2)35-53(52)54(71(44)50-19-18-46(85)32-57(50)74)31-47(86)33-69(65(88)26-41-13-20-64(87)68(27-41)92-25-24-81)93-70(90)12-6-4-9-49-48-8-3-5-11-59(48)77-72(49)55/h3,5,8,11,13,16-17,20-22,27-28,30,34-36,38,40,43-44,46,50,54,56-58,60,65,69,71,73,76-78,80-81,83-85,87-89H,7,9-10,12,14-15,18-19,23-26,29,31-33,37,39H2,1-2H3
InChIKeyWEVZOOWQRPOOOT-UHFFFAOYSA-N
XLogP9.25
TPSA289.28 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001265.51
LogP ≤ 59.25
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162840561?
The IUPAC name of CID 162840561 (CID 162840561) is not available.
What is the SMILES notation for CID 162840561?
The canonical SMILES for CID 162840561 is COc1cc2c(cc1O)C1=CC3CC4(CC5(NC(C(C)O)CC6CCc7ccc(O)cc7-c7cc8[nH]ccc8n7C65)C(CCCO)C4C=O)C4CC(O)CCC4C3C2CC(=O)CC(C(O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21.
What is the InChIKey of CID 162840561?
The InChIKey is WEVZOOWQRPOOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H84N4O14/c1-40(83)60-29-43-15-14-42-16-17-45(84)30-51(42)63-36-61-62(21-22-76-61)79(63)73(43)75(78-60)39-74(58(38-82)56(75)10-7-23-80)37-44-28-55-52-34-66(89)67(91-2)35-53(52)54(71(44)50-19-18-46(85)32-57(50)74)31-47(86)33-69(65(88)26-41-13-20-64(87)68(27-41)92-25-24-81)93-70(90)12-6-4-9-49-48-8-3-5-11-59(48)77-72(49)55/h3,5,8,11,13,16-17,20-22,27-28,30,34-36,38,40,43-44,46,50,54,56-58,60,65,69,71,73,76-78,80-81,83-85,87-89H,7,9-10,12,14-15,18-19,23-26,29,31-33,37,39H2,1-2H3.
What are the key properties of CID 162840561?
CID 162840561 has a molecular weight of 1265.51 g/mol, XLogP of 9.25, 12 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162840561 is sourced from PubChem (CID 162840561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).