US10821115, Example 131

C38H48ClN3O6S — CID 138669513

IUPAC—

SMILESC[C@@H]1[C@@H](C)C/C=C/[C@]2(CN3CCOC[C@@H]3CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O

InChIInChI=1S/C38H48ClN3O6S/c1-25-5-3-14-38(23-41-15-16-46-20-31(41)21-48-38)33-10-7-29(33)19-42-22-37(13-4-6-27-17-30(39)9-11-32(27)37)24-47-35-12-8-28(18-34(35)42)36(43)40-49(44,45)26(25)2/h3,8-9,11-12,14,17-18,25-26,29,31,33H,4-7,10,13,15-16,19-24H2,1-2H3,(H,40,43)/b14-3+/t25-,26+,29-,31+,33+,37-,38-/m0/s1

InChIKeyDBOMLCUGUXQMCA-LZBPPSMMSA-N

MW710.34 g/mol

LogP5.35

Rot. Bonds

About US10821115, Example 131

US10821115, Example 131 (PubChem CID 138669513) has the molecular formula C38H48ClN3O6S and a molecular weight of 710.34 g/mol.

Molecular Properties

Compound Name	US10821115, Example 131
PubChem CID	138669513
Molecular Formula	C38H48ClN3O6S
Molecular Weight	710.34 g/mol
Exact Mass	709.30
IUPAC Name	—
SMILES	C[C@@H]1[C@@H](C)C/C=C/[C@]2(CN3CCOC[C@@H]3CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChI	InChI=1S/C38H48ClN3O6S/c1-25-5-3-14-38(23-41-15-16-46-20-31(41)21-48-38)33-10-7-29(33)19-42-22-37(13-4-6-27-17-30(39)9-11-32(27)37)24-47-35-12-8-28(18-34(35)42)36(43)40-49(44,45)26(25)2/h3,8-9,11-12,14,17-18,25-26,29,31,33H,4-7,10,13,15-16,19-24H2,1-2H3,(H,40,43)/b14-3+/t25-,26+,29-,31+,33+,37-,38-/m0/s1
InChIKey	DBOMLCUGUXQMCA-LZBPPSMMSA-N
XLogP	5.35
TPSA	97.41 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.34
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of US10821115, Example 131?

The IUPAC name of US10821115, Example 131 (CID 138669513) is not available.

What is the SMILES notation for US10821115, Example 131?

The canonical SMILES for US10821115, Example 131 is C[C@@H]1[C@@H](C)C/C=C/[C@]2(CN3CCOC[C@@H]3CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of US10821115, Example 131?

The InChIKey is DBOMLCUGUXQMCA-LZBPPSMMSA-N. The full InChI is InChI=1S/C38H48ClN3O6S/c1-25-5-3-14-38(23-41-15-16-46-20-31(41)21-48-38)33-10-7-29(33)19-42-22-37(13-4-6-27-17-30(39)9-11-32(27)37)24-47-35-12-8-28(18-34(35)42)36(43)40-49(44,45)26(25)2/h3,8-9,11-12,14,17-18,25-26,29,31,33H,4-7,10,13,15-16,19-24H2,1-2H3,(H,40,43)/b14-3+/t25-,26+,29-,31+,33+,37-,38-/m0/s1.

What are the key properties of US10821115, Example 131?

US10821115, Example 131 has a molecular weight of 710.34 g/mol, XLogP of 5.35, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for US10821115, Example 131 is sourced from PubChem (CID 138669513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).