CID 177155400

C49H90BN5O24 — CID 177155400

IUPAC—

SMILESCCCC(NC(=O)CCC(NC)C(=O)NCCOCCOC1CC(O)C(O)C(CO)O1)C(=O)NCCOCCOC1CC(O)C(O)C(CO)O1.O=CNCCOCCOC1CC(O)C(O)C(CO)O1.[B]OC1CCC(C=O)CC1

InChIInChI=1S/C31H58N4O15.C11H21NO7.C7H11BO2/c1-3-4-20(31(44)34-8-10-46-12-14-48-27-16-22(39)29(42)24(18-37)50-27)35-25(40)6-5-19(32-2)30(43)33-7-9-45-11-13-47-26-15-21(38)28(41)23(17-36)49-26;13-6-9-11(16)8(15)5-10(19-9)18-4-3-17-2-1-12-7-14;8-10-7-3-1-6(5-9)2-4-7/h19-24,26-29,32,36-39,41-42H,3-18H2,1-2H3,(H,33,43)(H,34,44)(H,35,40);7-11,13,15-16H,1-6H2,(H,12,14);5-7H,1-4H2

InChIKeyVZFWPKOMORPFFK-UHFFFAOYSA-N

MW1144.08 g/mol

LogP-5.96

Rot. Bonds36

About CID 177155400

CID 177155400 (PubChem CID 177155400) has the molecular formula C49H90BN5O24 and a molecular weight of 1144.08 g/mol.

Molecular Properties

Compound Name	CID 177155400
PubChem CID	177155400
Molecular Formula	C49H90BN5O24
Molecular Weight	1144.08 g/mol
Exact Mass	1143.61
IUPAC Name	—
SMILES	CCCC(NC(=O)CCC(NC)C(=O)NCCOCCOC1CC(O)C(O)C(CO)O1)C(=O)NCCOCCOC1CC(O)C(O)C(CO)O1.O=CNCCOCCOC1CC(O)C(O)C(CO)O1.[B]OC1CCC(C=O)CC1
InChI	InChI=1S/C31H58N4O15.C11H21NO7.C7H11BO2/c1-3-4-20(31(44)34-8-10-46-12-14-48-27-16-22(39)29(42)24(18-37)50-27)35-25(40)6-5-19(32-2)30(43)33-7-9-45-11-13-47-26-15-21(38)28(41)23(17-36)49-26;13-6-9-11(16)8(15)5-10(19-9)18-4-3-17-2-1-12-7-14;8-10-7-3-1-6(5-9)2-4-7/h19-24,26-29,32,36-39,41-42H,3-18H2,1-2H3,(H,33,43)(H,34,44)(H,35,40);7-11,13,15-16H,1-6H2,(H,12,14);5-7H,1-4H2
InChIKey	VZFWPKOMORPFFK-UHFFFAOYSA-N
XLogP	-5.96
TPSA	419.87 Å²
H-Bond Donors	14
H-Bond Acceptors	25
Rotatable Bonds	36
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.08
LogP ≤ 5	-5.96
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 177155400?

The IUPAC name of CID 177155400 (CID 177155400) is not available.

What is the SMILES notation for CID 177155400?

The canonical SMILES for CID 177155400 is CCCC(NC(=O)CCC(NC)C(=O)NCCOCCOC1CC(O)C(O)C(CO)O1)C(=O)NCCOCCOC1CC(O)C(O)C(CO)O1.O=CNCCOCCOC1CC(O)C(O)C(CO)O1.[B]OC1CCC(C=O)CC1.

What is the InChIKey of CID 177155400?

The InChIKey is VZFWPKOMORPFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N4O15.C11H21NO7.C7H11BO2/c1-3-4-20(31(44)34-8-10-46-12-14-48-27-16-22(39)29(42)24(18-37)50-27)35-25(40)6-5-19(32-2)30(43)33-7-9-45-11-13-47-26-15-21(38)28(41)23(17-36)49-26;13-6-9-11(16)8(15)5-10(19-9)18-4-3-17-2-1-12-7-14;8-10-7-3-1-6(5-9)2-4-7/h19-24,26-29,32,36-39,41-42H,3-18H2,1-2H3,(H,33,43)(H,34,44)(H,35,40);7-11,13,15-16H,1-6H2,(H,12,14);5-7H,1-4H2.

What are the key properties of CID 177155400?

CID 177155400 has a molecular weight of 1144.08 g/mol, XLogP of -5.96, 36 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177155400 is sourced from PubChem (CID 177155400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).