CID 143784977

C38H44N3O6 — CID 143784977

IUPAC—

SMILES[CH2]COC1([C@@]23C4=CC42C[C@H]2[C@@H]4CCC5=Cc6c(cnn6-c6cccc(C(=O)N7CCOCC7)c6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]23C)COCO1

InChIInChI=1S/C38H44N3O6/c1-4-46-37(21-45-22-47-37)38-31-19-36(31,38)17-28-27-9-8-25-15-29-24(16-34(25,2)32(27)30(42)18-35(28,38)3)20-39-41(29)26-7-5-6-23(14-26)33(43)40-10-12-44-13-11-40/h5-7,14-15,19-20,27-28,30,32,42H,1,4,8-13,16-18,21-22H2,2-3H3/t27-,28-,30-,32+,34-,35-,36?,37?,38+/m0/s1

InChIKeyQQFNCMPHAUIYPE-BCHWGFKISA-N

MW638.79 g/mol

LogP4.59

Rot. Bonds5

About CID 143784977

CID 143784977 (PubChem CID 143784977) has the molecular formula C38H44N3O6 and a molecular weight of 638.79 g/mol.

Molecular Properties

Compound Name	CID 143784977
PubChem CID	143784977
Molecular Formula	C38H44N3O6
Molecular Weight	638.79 g/mol
Exact Mass	638.32
IUPAC Name	—
SMILES	[CH2]COC1([C@@]23C4=CC42C[C@H]2[C@@H]4CCC5=Cc6c(cnn6-c6cccc(C(=O)N7CCOCC7)c6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]23C)COCO1
InChI	InChI=1S/C38H44N3O6/c1-4-46-37(21-45-22-47-37)38-31-19-36(31,38)17-28-27-9-8-25-15-29-24(16-34(25,2)32(27)30(42)18-35(28,38)3)20-39-41(29)26-7-5-6-23(14-26)33(43)40-10-12-44-13-11-40/h5-7,14-15,19-20,27-28,30,32,42H,1,4,8-13,16-18,21-22H2,2-3H3/t27-,28-,30-,32+,34-,35-,36?,37?,38+/m0/s1
InChIKey	QQFNCMPHAUIYPE-BCHWGFKISA-N
XLogP	4.59
TPSA	95.28 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	4.59
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 CID 143784977?

The IUPAC name of CID 143784977 (CID 143784977) is not available.

What is the SMILES notation for CID 143784977?

The canonical SMILES for CID 143784977 is [CH2]COC1([C@@]23C4=CC42C[C@H]2[C@@H]4CCC5=Cc6c(cnn6-c6cccc(C(=O)N7CCOCC7)c6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]23C)COCO1.

What is the InChIKey of CID 143784977?

The InChIKey is QQFNCMPHAUIYPE-BCHWGFKISA-N. The full InChI is InChI=1S/C38H44N3O6/c1-4-46-37(21-45-22-47-37)38-31-19-36(31,38)17-28-27-9-8-25-15-29-24(16-34(25,2)32(27)30(42)18-35(28,38)3)20-39-41(29)26-7-5-6-23(14-26)33(43)40-10-12-44-13-11-40/h5-7,14-15,19-20,27-28,30,32,42H,1,4,8-13,16-18,21-22H2,2-3H3/t27-,28-,30-,32+,34-,35-,36?,37?,38+/m0/s1.

What are the key properties of CID 143784977?

CID 143784977 has a molecular weight of 638.79 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 143784977 is sourced from PubChem (CID 143784977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).