CID 11535162

C47H62N2O10 — CID 11535162

IUPAC—
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C(=O)Nc3ccccc3)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C
InChIInChI=1S/C47H62N2O10/c1-29(16-19-41(52)48-34-12-8-6-9-13-34)36-17-18-37-42-38(27-40(45(36,37)5)55-31(3)51)44(4)24-25-47(28-33(44)26-39(42)54-30(2)50)58-56-46(57-59-47)22-20-32(21-23-46)43(53)49-35-14-10-7-11-15-35/h6-15,29,32-33,36-40,42H,16-28H2,1-5H3,(H,48,52)(H,49,53)/t29-,32?,33-,36-,37+,38+,39-,40+,42+,44+,45-,46?,47?/m1/s1
InChIKeyASQDPWRWIJWAFR-CBKGSJONSA-N
MW815.02 g/mol
LogP8.91
Rot. Bonds9

About CID 11535162

CID 11535162 (PubChem CID 11535162) has the molecular formula C47H62N2O10 and a molecular weight of 815.02 g/mol.

Molecular Properties

Compound NameCID 11535162
PubChem CID11535162
Molecular FormulaC47H62N2O10
Molecular Weight815.02 g/mol
Exact Mass814.44
IUPAC Name—
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C(=O)Nc3ccccc3)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C
InChIInChI=1S/C47H62N2O10/c1-29(16-19-41(52)48-34-12-8-6-9-13-34)36-17-18-37-42-38(27-40(45(36,37)5)55-31(3)51)44(4)24-25-47(28-33(44)26-39(42)54-30(2)50)58-56-46(57-59-47)22-20-32(21-23-46)43(53)49-35-14-10-7-11-15-35/h6-15,29,32-33,36-40,42H,16-28H2,1-5H3,(H,48,52)(H,49,53)/t29-,32?,33-,36-,37+,38+,39-,40+,42+,44+,45-,46?,47?/m1/s1
InChIKeyASQDPWRWIJWAFR-CBKGSJONSA-N
XLogP8.91
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.02
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 11535162 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 11535162?
The IUPAC name of CID 11535162 (CID 11535162) is not available.
What is the SMILES notation for CID 11535162?
The canonical SMILES for CID 11535162 is CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C(=O)Nc3ccccc3)CC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)Nc3ccccc3)[C@@]12C.
What is the InChIKey of CID 11535162?
The InChIKey is ASQDPWRWIJWAFR-CBKGSJONSA-N. The full InChI is InChI=1S/C47H62N2O10/c1-29(16-19-41(52)48-34-12-8-6-9-13-34)36-17-18-37-42-38(27-40(45(36,37)5)55-31(3)51)44(4)24-25-47(28-33(44)26-39(42)54-30(2)50)58-56-46(57-59-47)22-20-32(21-23-46)43(53)49-35-14-10-7-11-15-35/h6-15,29,32-33,36-40,42H,16-28H2,1-5H3,(H,48,52)(H,49,53)/t29-,32?,33-,36-,37+,38+,39-,40+,42+,44+,45-,46?,47?/m1/s1.
What are the key properties of CID 11535162?
CID 11535162 has a molecular weight of 815.02 g/mol, XLogP of 8.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11535162 is sourced from PubChem (CID 11535162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).