CID 162841546

C70H94N2O11 — CID 162841546

IUPAC—
SMILESC[C@@]12CC[C@@H]3[C@@]45COC(=O)[C@]6(CC[C@@]7(CCC8(CCCC8)C7)C6)[C@@H]4O[C@](C)(C4CCCCC4)[C@H]5C(=O)[C@@H](O)[C@@]3([C@H]3CCC[C@@H](Cc4ccccc4)C3)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1C[C@@H]([C@@H]1CC[C@@H]2[C@H](C=CN3CNC[C@@H]23)C1)[C@H](O)CO
InChIInChI=1S/C70H94N2O11/c1-63-25-20-54-68-40-80-62(78)67(29-28-66(39-67)27-26-65(38-66)23-9-10-24-65)61(68)83-64(2,46-15-7-4-8-16-46)56(68)55(75)57(76)69(54,47-17-11-14-43(33-47)32-42-12-5-3-6-13-42)70(63)59(82-70)60(77)81-58(63)49-22-31-79-53(49)35-50(52(74)37-73)44-18-19-48-45(34-44)21-30-72-41-71-36-51(48)72/h3,5-6,12-13,21-22,30-31,43-48,50-52,54,56-59,61,71,73-74,76H,4,7-11,14-20,23-29,32-41H2,1-2H3/t43-,44+,45+,47-,48+,50-,51-,52+,54+,56+,57+,58-,59+,61-,63-,64+,66+,67-,68+,69-,70+/m0/s1
InChIKeyZTWMAQAAGKIAGS-TXPLAGBHSA-N
MW1139.52 g/mol
LogP10.51
Rot. Bonds10

About CID 162841546

CID 162841546 (PubChem CID 162841546) has the molecular formula C70H94N2O11 and a molecular weight of 1139.52 g/mol.

Molecular Properties

Compound NameCID 162841546
PubChem CID162841546
Molecular FormulaC70H94N2O11
Molecular Weight1139.52 g/mol
Exact Mass1138.69
IUPAC Name—
SMILESC[C@@]12CC[C@@H]3[C@@]45COC(=O)[C@]6(CC[C@@]7(CCC8(CCCC8)C7)C6)[C@@H]4O[C@](C)(C4CCCCC4)[C@H]5C(=O)[C@@H](O)[C@@]3([C@H]3CCC[C@@H](Cc4ccccc4)C3)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1C[C@@H]([C@@H]1CC[C@@H]2[C@H](C=CN3CNC[C@@H]23)C1)[C@H](O)CO
InChIInChI=1S/C70H94N2O11/c1-63-25-20-54-68-40-80-62(78)67(29-28-66(39-67)27-26-65(38-66)23-9-10-24-65)61(68)83-64(2,46-15-7-4-8-16-46)56(68)55(75)57(76)69(54,47-17-11-14-43(33-47)32-42-12-5-3-6-13-42)70(63)59(82-70)60(77)81-58(63)49-22-31-79-53(49)35-50(52(74)37-73)44-18-19-48-45(34-44)21-30-72-41-71-36-51(48)72/h3,5-6,12-13,21-22,30-31,43-48,50-52,54,56-59,61,71,73-74,76H,4,7-11,14-20,23-29,32-41H2,1-2H3/t43-,44+,45+,47-,48+,50-,51-,52+,54+,56+,57+,58-,59+,61-,63-,64+,66+,67-,68+,69-,70+/m0/s1
InChIKeyZTWMAQAAGKIAGS-TXPLAGBHSA-N
XLogP10.51
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.52
LogP ≤ 510.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze CID 162841546 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 162841546?
The IUPAC name of CID 162841546 (CID 162841546) is not available.
What is the SMILES notation for CID 162841546?
The canonical SMILES for CID 162841546 is C[C@@]12CC[C@@H]3[C@@]45COC(=O)[C@]6(CC[C@@]7(CCC8(CCCC8)C7)C6)[C@@H]4O[C@](C)(C4CCCCC4)[C@H]5C(=O)[C@@H](O)[C@@]3([C@H]3CCC[C@@H](Cc4ccccc4)C3)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1C[C@@H]([C@@H]1CC[C@@H]2[C@H](C=CN3CNC[C@@H]23)C1)[C@H](O)CO.
What is the InChIKey of CID 162841546?
The InChIKey is ZTWMAQAAGKIAGS-TXPLAGBHSA-N. The full InChI is InChI=1S/C70H94N2O11/c1-63-25-20-54-68-40-80-62(78)67(29-28-66(39-67)27-26-65(38-66)23-9-10-24-65)61(68)83-64(2,46-15-7-4-8-16-46)56(68)55(75)57(76)69(54,47-17-11-14-43(33-47)32-42-12-5-3-6-13-42)70(63)59(82-70)60(77)81-58(63)49-22-31-79-53(49)35-50(52(74)37-73)44-18-19-48-45(34-44)21-30-72-41-71-36-51(48)72/h3,5-6,12-13,21-22,30-31,43-48,50-52,54,56-59,61,71,73-74,76H,4,7-11,14-20,23-29,32-41H2,1-2H3/t43-,44+,45+,47-,48+,50-,51-,52+,54+,56+,57+,58-,59+,61-,63-,64+,66+,67-,68+,69-,70+/m0/s1.
What are the key properties of CID 162841546?
CID 162841546 has a molecular weight of 1139.52 g/mol, XLogP of 10.51, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162841546 is sourced from PubChem (CID 162841546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).