CID 178105588

C35H47N7O5 — CID 178105588

IUPAC—
SMILESCC(n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCCC45OCCO5)nc31)N1C[C@](C)(O)CC[C@@H]1CO2)C12CCCN1CCC2
InChIInChI=1S/C35H47N7O5/c1-22(34-12-6-16-40(34)17-7-13-34)42-30-25-29(41-21-32(2,43)15-9-23(41)20-44-31(25)38-42)36-28(37-30)26-24-8-5-11-33(27(24)47-39-26)10-3-4-14-35(33)45-18-19-46-35/h22-23,43H,3-21H2,1-2H3/t22?,23-,32-,33+/m1/s1
InChIKeyOFVAGAWLAWWJBN-GRMPDRSHSA-N
MW645.81 g/mol
LogP4.67
Rot. Bonds3

About CID 178105588

CID 178105588 (PubChem CID 178105588) has the molecular formula C35H47N7O5 and a molecular weight of 645.81 g/mol.

Molecular Properties

Compound NameCID 178105588
PubChem CID178105588
Molecular FormulaC35H47N7O5
Molecular Weight645.81 g/mol
Exact Mass645.36
IUPAC Name—
SMILESCC(n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCCC45OCCO5)nc31)N1C[C@](C)(O)CC[C@@H]1CO2)C12CCCN1CCC2
InChIInChI=1S/C35H47N7O5/c1-22(34-12-6-16-40(34)17-7-13-34)42-30-25-29(41-21-32(2,43)15-9-23(41)20-44-31(25)38-42)36-28(37-30)26-24-8-5-11-33(27(24)47-39-26)10-3-4-14-35(33)45-18-19-46-35/h22-23,43H,3-21H2,1-2H3/t22?,23-,32-,33+/m1/s1
InChIKeyOFVAGAWLAWWJBN-GRMPDRSHSA-N
XLogP4.67
TPSA124.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 178105588?
The IUPAC name of CID 178105588 (CID 178105588) is not available.
What is the SMILES notation for CID 178105588?
The canonical SMILES for CID 178105588 is CC(n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCCC45OCCO5)nc31)N1C[C@](C)(O)CC[C@@H]1CO2)C12CCCN1CCC2.
What is the InChIKey of CID 178105588?
The InChIKey is OFVAGAWLAWWJBN-GRMPDRSHSA-N. The full InChI is InChI=1S/C35H47N7O5/c1-22(34-12-6-16-40(34)17-7-13-34)42-30-25-29(41-21-32(2,43)15-9-23(41)20-44-31(25)38-42)36-28(37-30)26-24-8-5-11-33(27(24)47-39-26)10-3-4-14-35(33)45-18-19-46-35/h22-23,43H,3-21H2,1-2H3/t22?,23-,32-,33+/m1/s1.
What are the key properties of CID 178105588?
CID 178105588 has a molecular weight of 645.81 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105588 is sourced from PubChem (CID 178105588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).