CID 178106004

C33H45IN8O5 — CID 178106004

IUPAC—
SMILESC[C@@H]([C@@H]1CCCN1C)n1nc(I)c2c(N3C[C@](C)(O)CC[C@@H]3C(N)=O)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21
InChIInChI=1S/C33H45IN8O5/c1-19(21-9-7-15-40(21)3)42-30-23(26(34)38-42)29(41-18-31(2,44)14-10-22(41)27(35)43)36-28(37-30)24-20-8-6-12-32(25(20)47-39-24)11-4-5-13-33(32)45-16-17-46-33/h19,21-22,44H,4-18H2,1-3H3,(H2,35,43)/t19-,21-,22+,31+,32-/m0/s1
InChIKeyNYWNDYINSIFOKA-KEWWKIHNSA-N
MW760.68 g/mol
LogP3.84
Rot. Bonds5

About CID 178106004

CID 178106004 (PubChem CID 178106004) has the molecular formula C33H45IN8O5 and a molecular weight of 760.68 g/mol.

Molecular Properties

Compound NameCID 178106004
PubChem CID178106004
Molecular FormulaC33H45IN8O5
Molecular Weight760.68 g/mol
Exact Mass760.26
IUPAC Name—
SMILESC[C@@H]([C@@H]1CCCN1C)n1nc(I)c2c(N3C[C@](C)(O)CC[C@@H]3C(N)=O)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21
InChIInChI=1S/C33H45IN8O5/c1-19(21-9-7-15-40(21)3)42-30-23(26(34)38-42)29(41-18-31(2,44)14-10-22(41)27(35)43)36-28(37-30)24-20-8-6-12-32(25(20)47-39-24)11-4-5-13-33(32)45-16-17-46-33/h19,21-22,44H,4-18H2,1-3H3,(H2,35,43)/t19-,21-,22+,31+,32-/m0/s1
InChIKeyNYWNDYINSIFOKA-KEWWKIHNSA-N
XLogP3.84
TPSA157.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.68
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178106004?
The IUPAC name of CID 178106004 (CID 178106004) is not available.
What is the SMILES notation for CID 178106004?
The canonical SMILES for CID 178106004 is C[C@@H]([C@@H]1CCCN1C)n1nc(I)c2c(N3C[C@](C)(O)CC[C@@H]3C(N)=O)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21.
What is the InChIKey of CID 178106004?
The InChIKey is NYWNDYINSIFOKA-KEWWKIHNSA-N. The full InChI is InChI=1S/C33H45IN8O5/c1-19(21-9-7-15-40(21)3)42-30-23(26(34)38-42)29(41-18-31(2,44)14-10-22(41)27(35)43)36-28(37-30)24-20-8-6-12-32(25(20)47-39-24)11-4-5-13-33(32)45-16-17-46-33/h19,21-22,44H,4-18H2,1-3H3,(H2,35,43)/t19-,21-,22+,31+,32-/m0/s1.
What are the key properties of CID 178106004?
CID 178106004 has a molecular weight of 760.68 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178106004 is sourced from PubChem (CID 178106004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).