CID 58392773

C32H40NO3Y- — CID 58392773

IUPAC—

SMILESCCC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1C[C@H]1[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@]3(C)[C@@H](O)C[C@@]12C.[Y]

InChIInChI=1S/C32H40NO3.Y/c1-5-27(35)32-20-33(18-21-9-7-6-8-10-21)19-23(32)16-26-25-12-11-22-15-24(34)13-14-29(22,2)31(25,4)28(36)17-30(26,32)3;/h6-11,13-15,23,25-26,28,36H,5,12,16-20H2,1-4H3;/q-1;/t23-,25-,26-,28-,29-,30-,31+,32+;/m0./s1

InChIKeyBYMJFRVFEKUHDA-MJNZSGHJSA-N

MW575.58 g/mol

LogP5.17

Rot. Bonds4

About CID 58392773

CID 58392773 (PubChem CID 58392773) has the molecular formula C32H40NO3Y- and a molecular weight of 575.58 g/mol.

Molecular Properties

Compound Name	CID 58392773
PubChem CID	58392773
Molecular Formula	C32H40NO3Y-
Molecular Weight	575.58 g/mol
Exact Mass	575.21
IUPAC Name	—
SMILES	CCC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1C[C@H]1[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@]3(C)[C@@H](O)C[C@@]12C.[Y]
InChI	InChI=1S/C32H40NO3.Y/c1-5-27(35)32-20-33(18-21-9-7-6-8-10-21)19-23(32)16-26-25-12-11-22-15-24(34)13-14-29(22,2)31(25,4)28(36)17-30(26,32)3;/h6-11,13-15,23,25-26,28,36H,5,12,16-20H2,1-4H3;/q-1;/t23-,25-,26-,28-,29-,30-,31+,32+;/m0./s1
InChIKey	BYMJFRVFEKUHDA-MJNZSGHJSA-N
XLogP	5.17
TPSA	57.61 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 58392773?

The IUPAC name of CID 58392773 (CID 58392773) is not available.

What is the SMILES notation for CID 58392773?

The canonical SMILES for CID 58392773 is CCC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1C[C@H]1[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@]3(C)[C@@H](O)C[C@@]12C.[Y].

What is the InChIKey of CID 58392773?

The InChIKey is BYMJFRVFEKUHDA-MJNZSGHJSA-N. The full InChI is InChI=1S/C32H40NO3.Y/c1-5-27(35)32-20-33(18-21-9-7-6-8-10-21)19-23(32)16-26-25-12-11-22-15-24(34)13-14-29(22,2)31(25,4)28(36)17-30(26,32)3;/h6-11,13-15,23,25-26,28,36H,5,12,16-20H2,1-4H3;/q-1;/t23-,25-,26-,28-,29-,30-,31+,32+;/m0./s1.

What are the key properties of CID 58392773?

CID 58392773 has a molecular weight of 575.58 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58392773 is sourced from PubChem (CID 58392773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).