CID 58287854

C21H28BBrO5S — CID 58287854

IUPAC—
SMILES[B]C[C@@H]1CC(O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)COc1cc(Br)cs1
InChIInChI=1S/C21H28BBrO5S/c22-11-14-9-19(25)18(5-3-1-2-4-6-20(26)27)17(14)8-7-16(24)12-28-21-10-15(23)13-29-21/h1,3,7-8,10,13-14,16-19,24-25H,2,4-6,9,11-12H2,(H,26,27)/b3-1-,8-7+/t14-,16+,17-,18+,19?/m0/s1
InChIKeyLWJGGCNKXDJNBN-XMEZMIHJSA-N
MW483.23 g/mol
LogP4.21
Rot. Bonds12

About CID 58287854

CID 58287854 (PubChem CID 58287854) has the molecular formula C21H28BBrO5S and a molecular weight of 483.23 g/mol.

Molecular Properties

Compound NameCID 58287854
PubChem CID58287854
Molecular FormulaC21H28BBrO5S
Molecular Weight483.23 g/mol
Exact Mass482.09
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)COc1cc(Br)cs1
InChIInChI=1S/C21H28BBrO5S/c22-11-14-9-19(25)18(5-3-1-2-4-6-20(26)27)17(14)8-7-16(24)12-28-21-10-15(23)13-29-21/h1,3,7-8,10,13-14,16-19,24-25H,2,4-6,9,11-12H2,(H,26,27)/b3-1-,8-7+/t14-,16+,17-,18+,19?/m0/s1
InChIKeyLWJGGCNKXDJNBN-XMEZMIHJSA-N
XLogP4.21
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.23
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze CID 58287854 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 58287828
CID 58287828
CID 58287805
CID 58287805
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
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-thiophen-3-yloxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58806886
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 10251792
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 125462727
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3R)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 125462728
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 6436637
7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123504772

Frequently Asked Questions

What is the IUPAC name of CID 58287854?
The IUPAC name of CID 58287854 (CID 58287854) is not available.
What is the SMILES notation for CID 58287854?
The canonical SMILES for CID 58287854 is [B]C[C@@H]1CC(O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)COc1cc(Br)cs1.
What is the InChIKey of CID 58287854?
The InChIKey is LWJGGCNKXDJNBN-XMEZMIHJSA-N. The full InChI is InChI=1S/C21H28BBrO5S/c22-11-14-9-19(25)18(5-3-1-2-4-6-20(26)27)17(14)8-7-16(24)12-28-21-10-15(23)13-29-21/h1,3,7-8,10,13-14,16-19,24-25H,2,4-6,9,11-12H2,(H,26,27)/b3-1-,8-7+/t14-,16+,17-,18+,19?/m0/s1.
What are the key properties of CID 58287854?
CID 58287854 has a molecular weight of 483.23 g/mol, XLogP of 4.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58287854 is sourced from PubChem (CID 58287854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).