CID 90764370

C22H32BBrO2S — CID 90764370

IUPAC—
SMILES[B]C1CC(O)[C@H](CC=CCCCC)[C@H]1/C=C/[C@@H](O)CCc1cc(Br)c(C)s1
InChIInChI=1S/C22H32BBrO2S/c1-3-4-5-6-7-8-19-18(20(23)14-22(19)26)12-10-16(25)9-11-17-13-21(24)15(2)27-17/h6-7,10,12-13,16,18-20,22,25-26H,3-5,8-9,11,14H2,1-2H3/b7-6?,12-10+/t16-,18+,19+,20?,22?/m0/s1
InChIKeyKBOFPNBGZKVLNP-XGKDIKHHSA-N
MW451.28 g/mol
LogP5.76
Rot. Bonds10

About CID 90764370

CID 90764370 (PubChem CID 90764370) has the molecular formula C22H32BBrO2S and a molecular weight of 451.28 g/mol.

Molecular Properties

Compound NameCID 90764370
PubChem CID90764370
Molecular FormulaC22H32BBrO2S
Molecular Weight451.28 g/mol
Exact Mass450.14
IUPAC Name—
SMILES[B]C1CC(O)[C@H](CC=CCCCC)[C@H]1/C=C/[C@@H](O)CCc1cc(Br)c(C)s1
InChIInChI=1S/C22H32BBrO2S/c1-3-4-5-6-7-8-19-18(20(23)14-22(19)26)12-10-16(25)9-11-17-13-21(24)15(2)27-17/h6-7,10,12-13,16,18-20,22,25-26H,3-5,8-9,11,14H2,1-2H3/b7-6?,12-10+/t16-,18+,19+,20?,22?/m0/s1
InChIKeyKBOFPNBGZKVLNP-XGKDIKHHSA-N
XLogP5.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.28
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

CID 21049102
CID 21049102
(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide
CID 11533332
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide
CID 91511994
(Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]-N-ethylhept-5-enamide
CID 11713397
methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
CID 91267419
methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate
CID 58601341
8-[(2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]oct-6-en-2-one
CID 90977423
4-[(E)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-[(E)-8-hydroxy-7-methyloct-2-enyl]cyclopentane-1,3-diol
CID 18710629
7-[(1R,2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
CID 91023068
7-[(1R,2R)-2-[5-(3,4-dibromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enamide
CID 54213489
(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-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91075383

Frequently Asked Questions

What is the IUPAC name of CID 90764370?
The IUPAC name of CID 90764370 (CID 90764370) is not available.
What is the SMILES notation for CID 90764370?
The canonical SMILES for CID 90764370 is [B]C1CC(O)[C@H](CC=CCCCC)[C@H]1/C=C/[C@@H](O)CCc1cc(Br)c(C)s1.
What is the InChIKey of CID 90764370?
The InChIKey is KBOFPNBGZKVLNP-XGKDIKHHSA-N. The full InChI is InChI=1S/C22H32BBrO2S/c1-3-4-5-6-7-8-19-18(20(23)14-22(19)26)12-10-16(25)9-11-17-13-21(24)15(2)27-17/h6-7,10,12-13,16,18-20,22,25-26H,3-5,8-9,11,14H2,1-2H3/b7-6?,12-10+/t16-,18+,19+,20?,22?/m0/s1.
What are the key properties of CID 90764370?
CID 90764370 has a molecular weight of 451.28 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90764370 is sourced from PubChem (CID 90764370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).