CID 88530945

C42H61BN2O3 — CID 88530945

IUPAC—

SMILES[B]N(C)CCCNC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC=C(c5ccc(C(=O)OC)cc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

InChIInChI=1S/C42H61BN2O3/c1-27(2)30-17-22-42(37(47)44-25-10-26-45(8)43)24-23-40(6)32(35(30)42)15-16-34-39(5)20-18-31(28-11-13-29(14-12-28)36(46)48-9)38(3,4)33(39)19-21-41(34,40)7/h11-14,18,30,32-35H,1,10,15-17,19-26H2,2-9H3,(H,44,47)/t30-,32+,33-,34+,35+,39-,40+,41+,42-/m0/s1

InChIKeyUCXKOYSYXHPPFX-WECSNRJHSA-N

MW652.77 g/mol

LogP8.65

Rot. Bonds8

About CID 88530945

CID 88530945 (PubChem CID 88530945) has the molecular formula C42H61BN2O3 and a molecular weight of 652.77 g/mol.

Molecular Properties

Compound Name	CID 88530945
PubChem CID	88530945
Molecular Formula	C42H61BN2O3
Molecular Weight	652.77 g/mol
Exact Mass	652.48
IUPAC Name	—
SMILES	[B]N(C)CCCNC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC=C(c5ccc(C(=O)OC)cc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChI	InChI=1S/C42H61BN2O3/c1-27(2)30-17-22-42(37(47)44-25-10-26-45(8)43)24-23-40(6)32(35(30)42)15-16-34-39(5)20-18-31(28-11-13-29(14-12-28)36(46)48-9)38(3,4)33(39)19-21-41(34,40)7/h11-14,18,30,32-35H,1,10,15-17,19-26H2,2-9H3,(H,44,47)/t30-,32+,33-,34+,35+,39-,40+,41+,42-/m0/s1
InChIKey	UCXKOYSYXHPPFX-WECSNRJHSA-N
XLogP	8.65
TPSA	58.64 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 88530945?

The IUPAC name of CID 88530945 (CID 88530945) is not available.

What is the SMILES notation for CID 88530945?

The canonical SMILES for CID 88530945 is [B]N(C)CCCNC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC=C(c5ccc(C(=O)OC)cc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of CID 88530945?

The InChIKey is UCXKOYSYXHPPFX-WECSNRJHSA-N. The full InChI is InChI=1S/C42H61BN2O3/c1-27(2)30-17-22-42(37(47)44-25-10-26-45(8)43)24-23-40(6)32(35(30)42)15-16-34-39(5)20-18-31(28-11-13-29(14-12-28)36(46)48-9)38(3,4)33(39)19-21-41(34,40)7/h11-14,18,30,32-35H,1,10,15-17,19-26H2,2-9H3,(H,44,47)/t30-,32+,33-,34+,35+,39-,40+,41+,42-/m0/s1.

What are the key properties of CID 88530945?

CID 88530945 has a molecular weight of 652.77 g/mol, XLogP of 8.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 88530945 is sourced from PubChem (CID 88530945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).