CID 162896655

C66H94N4O9 — CID 162896655

IUPAC—
SMILESCC[C@@H]1C[C@H]2C=C[C@@H]1C[C@@H](O)C[C@@]1(CCC[C@]13CCO[C@@]1(CCC[C@H](CNC)C1)C3)C/N=C(\N)NCC[C@@H]1[C@@H](CO)CCC[C@@H]1Oc1cc(ccc1O)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@@H]2Cc1cc(O)c(CC(C)C)cc1-4
InChIInChI=1S/C66H94N4O9/c1-6-41-25-43-14-13-42(41)26-48(72)34-65(19-9-18-64(65)21-23-77-66(37-64)20-8-10-40(33-66)35-68-4)38-70-63(67)69-22-17-49-45(36-71)11-7-12-56(49)78-58-30-44(15-16-53(58)73)62-55(75)31-52-57(79-62)32-59(76-5)61-51-28-47(24-39(2)3)54(74)29-46(51)27-50(43)60(52)61/h13-16,28-30,32,39-43,45,48-50,55-56,62,68,71-75H,6-12,17-27,31,33-38H2,1-5H3,(H3,67,69,70)/t40-,41+,42+,43+,45+,48+,49+,50+,55+,56-,62-,64+,65-,66+/m0/s1
InChIKeyUEIUTVBMWFQCSU-HGNNCOKOSA-N
MW1087.50 g/mol
LogP10.59
Rot. Bonds7

About CID 162896655

CID 162896655 (PubChem CID 162896655) has the molecular formula C66H94N4O9 and a molecular weight of 1087.50 g/mol.

Molecular Properties

Compound NameCID 162896655
PubChem CID162896655
Molecular FormulaC66H94N4O9
Molecular Weight1087.50 g/mol
Exact Mass1086.70
IUPAC Name—
SMILESCC[C@@H]1C[C@H]2C=C[C@@H]1C[C@@H](O)C[C@@]1(CCC[C@]13CCO[C@@]1(CCC[C@H](CNC)C1)C3)C/N=C(\N)NCC[C@@H]1[C@@H](CO)CCC[C@@H]1Oc1cc(ccc1O)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@@H]2Cc1cc(O)c(CC(C)C)cc1-4
InChIInChI=1S/C66H94N4O9/c1-6-41-25-43-14-13-42(41)26-48(72)34-65(19-9-18-64(65)21-23-77-66(37-64)20-8-10-40(33-66)35-68-4)38-70-63(67)69-22-17-49-45(36-71)11-7-12-56(49)78-58-30-44(15-16-53(58)73)62-55(75)31-52-57(79-62)32-59(76-5)61-51-28-47(24-39(2)3)54(74)29-46(51)27-50(43)60(52)61/h13-16,28-30,32,39-43,45,48-50,55-56,62,68,71-75H,6-12,17-27,31,33-38H2,1-5H3,(H3,67,69,70)/t40-,41+,42+,43+,45+,48+,49+,50+,55+,56-,62-,64+,65-,66+/m0/s1
InChIKeyUEIUTVBMWFQCSU-HGNNCOKOSA-N
XLogP10.59
TPSA200.51 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001087.50
LogP ≤ 510.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162896655?
The IUPAC name of CID 162896655 (CID 162896655) is not available.
What is the SMILES notation for CID 162896655?
The canonical SMILES for CID 162896655 is CC[C@@H]1C[C@H]2C=C[C@@H]1C[C@@H](O)C[C@@]1(CCC[C@]13CCO[C@@]1(CCC[C@H](CNC)C1)C3)C/N=C(\N)NCC[C@@H]1[C@@H](CO)CCC[C@@H]1Oc1cc(ccc1O)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@@H]2Cc1cc(O)c(CC(C)C)cc1-4.
What is the InChIKey of CID 162896655?
The InChIKey is UEIUTVBMWFQCSU-HGNNCOKOSA-N. The full InChI is InChI=1S/C66H94N4O9/c1-6-41-25-43-14-13-42(41)26-48(72)34-65(19-9-18-64(65)21-23-77-66(37-64)20-8-10-40(33-66)35-68-4)38-70-63(67)69-22-17-49-45(36-71)11-7-12-56(49)78-58-30-44(15-16-53(58)73)62-55(75)31-52-57(79-62)32-59(76-5)61-51-28-47(24-39(2)3)54(74)29-46(51)27-50(43)60(52)61/h13-16,28-30,32,39-43,45,48-50,55-56,62,68,71-75H,6-12,17-27,31,33-38H2,1-5H3,(H3,67,69,70)/t40-,41+,42+,43+,45+,48+,49+,50+,55+,56-,62-,64+,65-,66+/m0/s1.
What are the key properties of CID 162896655?
CID 162896655 has a molecular weight of 1087.50 g/mol, XLogP of 10.59, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162896655 is sourced from PubChem (CID 162896655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).