CID 163086009

C81H98N2O11 — CID 163086009

IUPAC—
SMILESC[C@@H]1[C@H]2CCC[C@H]2C=C[C@]12CCC[C@]13OC45C(=C[C@@H]21)C[C@H]1CC2(CCCC2)C[C@]12C[C@@H]1C[C@]6(C)[C@]78O[C@@H]7C(=O)O[C@]6(c6ccoc6C[C@@H]([C@H]6CC[C@H]7[C@H](C=CN9CNC[C@@H]79)C6)[C@H](O)CO)CC#C[C@@H]6CC[C@@H](Cc7ccccc7)C[C@@H]6[C@]86[C@H](O)C(=O)[C@H]3[C@@]4(COC(=O)[C@H]52)[C@@H]16
InChIInChI=1S/C81H98N2O11/c1-45-55-15-8-13-48(55)20-28-74(45)25-10-26-77-63(74)35-53-34-54-39-73(23-6-7-24-73)42-75(54)38-52-37-72(2)78(58-22-30-90-62(58)36-57(61(85)41-84)50-18-19-56-51(33-50)21-29-83-44-82-40-60(56)83)27-9-14-49-17-16-47(31-46-11-4-3-5-12-46)32-59(49)79(81(72)69(92-81)71(89)93-78)65(52)76(66(77)64(86)68(79)87)43-91-70(88)67(75)80(53,76)94-77/h3-5,11-12,20-22,28-30,35,45,47-52,54-57,59-61,63,65-69,82,84-85,87H,6-8,10,13,15-19,23-27,31-34,36-44H2,1-2H3/t45-,47+,48+,49-,50+,51-,52+,54+,55-,56+,57+,59+,60+,61-,63+,65-,66+,67+,68-,69-,72+,74-,75-,76-,77+,78+,79+,80?,81-/m1/s1
InChIKeyXHUAWNBIWJRTMX-JUNPHWHLSA-N
MW1275.68 g/mol
LogP11.12
Rot. Bonds8

About CID 163086009

CID 163086009 (PubChem CID 163086009) has the molecular formula C81H98N2O11 and a molecular weight of 1275.68 g/mol.

Molecular Properties

Compound NameCID 163086009
PubChem CID163086009
Molecular FormulaC81H98N2O11
Molecular Weight1275.68 g/mol
Exact Mass1274.72
IUPAC Name—
SMILESC[C@@H]1[C@H]2CCC[C@H]2C=C[C@]12CCC[C@]13OC45C(=C[C@@H]21)C[C@H]1CC2(CCCC2)C[C@]12C[C@@H]1C[C@]6(C)[C@]78O[C@@H]7C(=O)O[C@]6(c6ccoc6C[C@@H]([C@H]6CC[C@H]7[C@H](C=CN9CNC[C@@H]79)C6)[C@H](O)CO)CC#C[C@@H]6CC[C@@H](Cc7ccccc7)C[C@@H]6[C@]86[C@H](O)C(=O)[C@H]3[C@@]4(COC(=O)[C@H]52)[C@@H]16
InChIInChI=1S/C81H98N2O11/c1-45-55-15-8-13-48(55)20-28-74(45)25-10-26-77-63(74)35-53-34-54-39-73(23-6-7-24-73)42-75(54)38-52-37-72(2)78(58-22-30-90-62(58)36-57(61(85)41-84)50-18-19-56-51(33-50)21-29-83-44-82-40-60(56)83)27-9-14-49-17-16-47(31-46-11-4-3-5-12-46)32-59(49)79(81(72)69(92-81)71(89)93-78)65(52)76(66(77)64(86)68(79)87)43-91-70(88)67(75)80(53,76)94-77/h3-5,11-12,20-22,28-30,35,45,47-52,54-57,59-61,63,65-69,82,84-85,87H,6-8,10,13,15-19,23-27,31-34,36-44H2,1-2H3/t45-,47+,48+,49-,50+,51-,52+,54+,55-,56+,57+,59+,60+,61-,63+,65-,66+,67+,68-,69-,72+,74-,75-,76-,77+,78+,79+,80?,81-/m1/s1
InChIKeyXHUAWNBIWJRTMX-JUNPHWHLSA-N
XLogP11.12
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.68
LogP ≤ 511.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163086009?
The IUPAC name of CID 163086009 (CID 163086009) is not available.
What is the SMILES notation for CID 163086009?
The canonical SMILES for CID 163086009 is C[C@@H]1[C@H]2CCC[C@H]2C=C[C@]12CCC[C@]13OC45C(=C[C@@H]21)C[C@H]1CC2(CCCC2)C[C@]12C[C@@H]1C[C@]6(C)[C@]78O[C@@H]7C(=O)O[C@]6(c6ccoc6C[C@@H]([C@H]6CC[C@H]7[C@H](C=CN9CNC[C@@H]79)C6)[C@H](O)CO)CC#C[C@@H]6CC[C@@H](Cc7ccccc7)C[C@@H]6[C@]86[C@H](O)C(=O)[C@H]3[C@@]4(COC(=O)[C@H]52)[C@@H]16.
What is the InChIKey of CID 163086009?
The InChIKey is XHUAWNBIWJRTMX-JUNPHWHLSA-N. The full InChI is InChI=1S/C81H98N2O11/c1-45-55-15-8-13-48(55)20-28-74(45)25-10-26-77-63(74)35-53-34-54-39-73(23-6-7-24-73)42-75(54)38-52-37-72(2)78(58-22-30-90-62(58)36-57(61(85)41-84)50-18-19-56-51(33-50)21-29-83-44-82-40-60(56)83)27-9-14-49-17-16-47(31-46-11-4-3-5-12-46)32-59(49)79(81(72)69(92-81)71(89)93-78)65(52)76(66(77)64(86)68(79)87)43-91-70(88)67(75)80(53,76)94-77/h3-5,11-12,20-22,28-30,35,45,47-52,54-57,59-61,63,65-69,82,84-85,87H,6-8,10,13,15-19,23-27,31-34,36-44H2,1-2H3/t45-,47+,48+,49-,50+,51-,52+,54+,55-,56+,57+,59+,60+,61-,63+,65-,66+,67+,68-,69-,72+,74-,75-,76-,77+,78+,79+,80?,81-/m1/s1.
What are the key properties of CID 163086009?
CID 163086009 has a molecular weight of 1275.68 g/mol, XLogP of 11.12, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163086009 is sourced from PubChem (CID 163086009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).