CID 162929148

C80H90N2O13 — CID 162929148

IUPAC—
SMILESCOc1c2c3c4c(O)c(c5c6c4c1CCC6=C[C@@H]1CCC[C@@H]51)C(=O)CN1Cc4c(cccc4C1=O)CC#CO[C@H]1[C@H](O)[C@@H](CO[C@@H](c4c[nH]c5cc6c7c(c45)C[C@@]4(C[C@H]5C[C@H]8CCC[C@@]8(O)C[C@@]75CC6)C[C@]5(CC[C@@H](CCCO)C5)CC45CCCC5)/C=C\2)O[C@H](O3)[C@@]1(O)CO
InChIInChI=1S/C80H90N2O13/c1-91-70-52-17-16-46-29-45-11-5-14-50(45)63-61(46)64(52)66-69(87)65(63)58(85)37-82-36-56-44(10-4-15-51(56)73(82)88)12-8-28-92-72-68(86)60-38-93-59(19-18-53(70)71(66)95-74(94-60)80(72,90)42-84)55-35-81-57-30-47-21-26-78-41-79(89)24-6-13-48(79)31-49(78)33-77(34-54(62(55)57)67(47)78)40-75(39-76(77)22-2-3-23-76)25-20-43(32-75)9-7-27-83/h4,10,15,18-19,29-30,35,43,45,48-50,59-60,68,72,74,81,83-84,86-87,89-90H,2-3,5-7,9,11-14,16-17,20-27,31-34,36-42H2,1H3/b19-18-/t43-,45+,48-,49-,50-,59-,60-,68-,72+,74-,75+,77+,78-,79-,80-/m1/s1
InChIKeySAODLBJMFSOZQH-VWNWEIJQSA-N
MW1287.60 g/mol
LogP11.95
Rot. Bonds6

About CID 162929148

CID 162929148 (PubChem CID 162929148) has the molecular formula C80H90N2O13 and a molecular weight of 1287.60 g/mol.

Molecular Properties

Compound NameCID 162929148
PubChem CID162929148
Molecular FormulaC80H90N2O13
Molecular Weight1287.60 g/mol
Exact Mass1286.64
IUPAC Name—
SMILESCOc1c2c3c4c(O)c(c5c6c4c1CCC6=C[C@@H]1CCC[C@@H]51)C(=O)CN1Cc4c(cccc4C1=O)CC#CO[C@H]1[C@H](O)[C@@H](CO[C@@H](c4c[nH]c5cc6c7c(c45)C[C@@]4(C[C@H]5C[C@H]8CCC[C@@]8(O)C[C@@]75CC6)C[C@]5(CC[C@@H](CCCO)C5)CC45CCCC5)/C=C\2)O[C@H](O3)[C@@]1(O)CO
InChIInChI=1S/C80H90N2O13/c1-91-70-52-17-16-46-29-45-11-5-14-50(45)63-61(46)64(52)66-69(87)65(63)58(85)37-82-36-56-44(10-4-15-51(56)73(82)88)12-8-28-92-72-68(86)60-38-93-59(19-18-53(70)71(66)95-74(94-60)80(72,90)42-84)55-35-81-57-30-47-21-26-78-41-79(89)24-6-13-48(79)31-49(78)33-77(34-54(62(55)57)67(47)78)40-75(39-76(77)22-2-3-23-76)25-20-43(32-75)9-7-27-83/h4,10,15,18-19,29-30,35,43,45,48-50,59-60,68,72,74,81,83-84,86-87,89-90H,2-3,5-7,9,11-14,16-17,20-27,31-34,36-42H2,1H3/b19-18-/t43-,45+,48-,49-,50-,59-,60-,68-,72+,74-,75+,77+,78-,79-,80-/m1/s1
InChIKeySAODLBJMFSOZQH-VWNWEIJQSA-N
XLogP11.95
TPSA220.70 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001287.60
LogP ≤ 511.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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 162929148?
The IUPAC name of CID 162929148 (CID 162929148) is not available.
What is the SMILES notation for CID 162929148?
The canonical SMILES for CID 162929148 is COc1c2c3c4c(O)c(c5c6c4c1CCC6=C[C@@H]1CCC[C@@H]51)C(=O)CN1Cc4c(cccc4C1=O)CC#CO[C@H]1[C@H](O)[C@@H](CO[C@@H](c4c[nH]c5cc6c7c(c45)C[C@@]4(C[C@H]5C[C@H]8CCC[C@@]8(O)C[C@@]75CC6)C[C@]5(CC[C@@H](CCCO)C5)CC45CCCC5)/C=C\2)O[C@H](O3)[C@@]1(O)CO.
What is the InChIKey of CID 162929148?
The InChIKey is SAODLBJMFSOZQH-VWNWEIJQSA-N. The full InChI is InChI=1S/C80H90N2O13/c1-91-70-52-17-16-46-29-45-11-5-14-50(45)63-61(46)64(52)66-69(87)65(63)58(85)37-82-36-56-44(10-4-15-51(56)73(82)88)12-8-28-92-72-68(86)60-38-93-59(19-18-53(70)71(66)95-74(94-60)80(72,90)42-84)55-35-81-57-30-47-21-26-78-41-79(89)24-6-13-48(79)31-49(78)33-77(34-54(62(55)57)67(47)78)40-75(39-76(77)22-2-3-23-76)25-20-43(32-75)9-7-27-83/h4,10,15,18-19,29-30,35,43,45,48-50,59-60,68,72,74,81,83-84,86-87,89-90H,2-3,5-7,9,11-14,16-17,20-27,31-34,36-42H2,1H3/b19-18-/t43-,45+,48-,49-,50-,59-,60-,68-,72+,74-,75+,77+,78-,79-,80-/m1/s1.
What are the key properties of CID 162929148?
CID 162929148 has a molecular weight of 1287.60 g/mol, XLogP of 11.95, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162929148 is sourced from PubChem (CID 162929148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).