CID 58287828

C22H30BBrO4S — CID 58287828

IUPAC—
SMILES[B]C[C@@H]1CC(O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)CCc1cc(Br)cs1
InChIInChI=1S/C22H30BBrO4S/c23-13-15-11-21(26)20(5-3-1-2-4-6-22(27)28)19(15)10-8-17(25)7-9-18-12-16(24)14-29-18/h1,3,8,10,12,14-15,17,19-21,25-26H,2,4-7,9,11,13H2,(H,27,28)/b3-1-,10-8+/t15-,17-,19-,20+,21?/m0/s1
InChIKeyGDADIPLWEXNMAJ-SZUOVERQSA-N
MW481.26 g/mol
LogP4.76
Rot. Bonds12

About CID 58287828

CID 58287828 (PubChem CID 58287828) has the molecular formula C22H30BBrO4S and a molecular weight of 481.26 g/mol.

Molecular Properties

Compound NameCID 58287828
PubChem CID58287828
Molecular FormulaC22H30BBrO4S
Molecular Weight481.26 g/mol
Exact Mass480.11
IUPAC Name—
SMILES[B]C[C@@H]1CC(O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)CCc1cc(Br)cs1
InChIInChI=1S/C22H30BBrO4S/c23-13-15-11-21(26)20(5-3-1-2-4-6-22(27)28)19(15)10-8-17(25)7-9-18-12-16(24)14-29-18/h1,3,8,10,12,14-15,17,19-21,25-26H,2,4-7,9,11,13H2,(H,27,28)/b3-1-,10-8+/t15-,17-,19-,20+,21?/m0/s1
InChIKeyGDADIPLWEXNMAJ-SZUOVERQSA-N
XLogP4.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.26
LogP ≤ 54.76
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91075383
CID 58287805
CID 58287805
CID 58287854
CID 58287854
(E)-7-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-(5-methylthiophen-3-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 20698854
(E)-7-[2-[(E)-5-(2,5-dichlorothiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 20698846
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
(Z)-7-[(1R,2R)-2-[(E)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 59959281
7-[(1R,2R,3R,5S)-2-[(3S)-5-(3-fluorothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91206995
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10046692
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
(E)-7-[2-[(E)-3,8-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 154825399

Frequently Asked Questions

What is the IUPAC name of CID 58287828?
The IUPAC name of CID 58287828 (CID 58287828) is not available.
What is the SMILES notation for CID 58287828?
The canonical SMILES for CID 58287828 is [B]C[C@@H]1CC(O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)CCc1cc(Br)cs1.
What is the InChIKey of CID 58287828?
The InChIKey is GDADIPLWEXNMAJ-SZUOVERQSA-N. The full InChI is InChI=1S/C22H30BBrO4S/c23-13-15-11-21(26)20(5-3-1-2-4-6-22(27)28)19(15)10-8-17(25)7-9-18-12-16(24)14-29-18/h1,3,8,10,12,14-15,17,19-21,25-26H,2,4-7,9,11,13H2,(H,27,28)/b3-1-,10-8+/t15-,17-,19-,20+,21?/m0/s1.
What are the key properties of CID 58287828?
CID 58287828 has a molecular weight of 481.26 g/mol, XLogP of 4.76, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58287828 is sourced from PubChem (CID 58287828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).