CID 153364258

C33H41N2O4S- — CID 153364258

IUPAC—

SMILESCO[C@H]1/C=C/CCC/[S-](=O)=N\C(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCCc2cc(C)ccc21)CO3

InChIInChI=1S/C33H41N2O4S/c1-23-10-14-28-24(18-23)8-5-6-16-33(28)21-35-20-26-11-13-27(26)30(38-2)9-4-3-7-17-40(37)34-32(36)25-12-15-31(39-22-33)29(35)19-25/h4,9-10,12,14-15,18-19,26-27,30H,3,5-8,11,13,16-17,20-22H2,1-2H3/q-1/b9-4+/t26-,27+,30-,33-/m0/s1

InChIKeyRGXNQOQZPNPXMA-FDHJAYTRSA-N

MW561.77 g/mol

LogP6.54

Rot. Bonds1

About CID 153364258

CID 153364258 (PubChem CID 153364258) has the molecular formula C33H41N2O4S- and a molecular weight of 561.77 g/mol.

Molecular Properties

Compound Name	CID 153364258
PubChem CID	153364258
Molecular Formula	C33H41N2O4S-
Molecular Weight	561.77 g/mol
Exact Mass	561.28
IUPAC Name	—
SMILES	CO[C@H]1/C=C/CCC/[S-](=O)=N\C(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCCc2cc(C)ccc21)CO3
InChI	InChI=1S/C33H41N2O4S/c1-23-10-14-28-24(18-23)8-5-6-16-33(28)21-35-20-26-11-13-27(26)30(38-2)9-4-3-7-17-40(37)34-32(36)25-12-15-31(39-22-33)29(35)19-25/h4,9-10,12,14-15,18-19,26-27,30H,3,5-8,11,13,16-17,20-22H2,1-2H3/q-1/b9-4+/t26-,27+,30-,33-/m0/s1
InChIKey	RGXNQOQZPNPXMA-FDHJAYTRSA-N
XLogP	6.54
TPSA	68.20 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	1
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 153364258?

The IUPAC name of CID 153364258 (CID 153364258) is not available.

What is the SMILES notation for CID 153364258?

The canonical SMILES for CID 153364258 is CO[C@H]1/C=C/CCC/[S-](=O)=N\C(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCCc2cc(C)ccc21)CO3.

What is the InChIKey of CID 153364258?

The InChIKey is RGXNQOQZPNPXMA-FDHJAYTRSA-N. The full InChI is InChI=1S/C33H41N2O4S/c1-23-10-14-28-24(18-23)8-5-6-16-33(28)21-35-20-26-11-13-27(26)30(38-2)9-4-3-7-17-40(37)34-32(36)25-12-15-31(39-22-33)29(35)19-25/h4,9-10,12,14-15,18-19,26-27,30H,3,5-8,11,13,16-17,20-22H2,1-2H3/q-1/b9-4+/t26-,27+,30-,33-/m0/s1.

What are the key properties of CID 153364258?

CID 153364258 has a molecular weight of 561.77 g/mol, XLogP of 6.54, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 153364258 is sourced from PubChem (CID 153364258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).