CID 58287840

C23H28BBrO4S — CID 58287840

IUPAC—
SMILES[B]C[C@@H]1CC(O)[C@H](CC#CCCCC(=O)O)[C@H]1/C=C/C(=O)CCc1cc(Br)c(C)s1
InChIInChI=1S/C23H28BBrO4S/c1-15-21(25)13-18(30-15)10-8-17(26)9-11-19-16(14-24)12-22(27)20(19)6-4-2-3-5-7-23(28)29/h9,11,13,16,19-20,22,27H,3,5-8,10,12,14H2,1H3,(H,28,29)/b11-9+/t16-,19-,20+,22?/m0/s1
InChIKeyPSFIQQIKXREPKB-PLZATEEWSA-N
MW491.26 g/mol
LogP4.73
Rot. Bonds10

About CID 58287840

CID 58287840 (PubChem CID 58287840) has the molecular formula C23H28BBrO4S and a molecular weight of 491.26 g/mol.

Molecular Properties

Compound NameCID 58287840
PubChem CID58287840
Molecular FormulaC23H28BBrO4S
Molecular Weight491.26 g/mol
Exact Mass490.10
IUPAC Name—
SMILES[B]C[C@@H]1CC(O)[C@H](CC#CCCCC(=O)O)[C@H]1/C=C/C(=O)CCc1cc(Br)c(C)s1
InChIInChI=1S/C23H28BBrO4S/c1-15-21(25)13-18(30-15)10-8-17(26)9-11-19-16(14-24)12-22(27)20(19)6-4-2-3-5-7-23(28)29/h9,11,13,16,19-20,22,27H,3,5-8,10,12,14H2,1H3,(H,28,29)/b11-9+/t16-,19-,20+,22?/m0/s1
InChIKeyPSFIQQIKXREPKB-PLZATEEWSA-N
XLogP4.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.26
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58287840?
The IUPAC name of CID 58287840 (CID 58287840) is not available.
What is the SMILES notation for CID 58287840?
The canonical SMILES for CID 58287840 is [B]C[C@@H]1CC(O)[C@H](CC#CCCCC(=O)O)[C@H]1/C=C/C(=O)CCc1cc(Br)c(C)s1.
What is the InChIKey of CID 58287840?
The InChIKey is PSFIQQIKXREPKB-PLZATEEWSA-N. The full InChI is InChI=1S/C23H28BBrO4S/c1-15-21(25)13-18(30-15)10-8-17(26)9-11-19-16(14-24)12-22(27)20(19)6-4-2-3-5-7-23(28)29/h9,11,13,16,19-20,22,27H,3,5-8,10,12,14H2,1H3,(H,28,29)/b11-9+/t16-,19-,20+,22?/m0/s1.
What are the key properties of CID 58287840?
CID 58287840 has a molecular weight of 491.26 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58287840 is sourced from PubChem (CID 58287840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).