CID 162303738

C50H70B2Br2O8S2 — CID 162303738

IUPAC—
SMILES[B]=C[C@@H]1CC(O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)CCc1sc(C)c(Br)c1CC.[B]=C[C@@H]1CC(O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@H](CC(C)c1cc(Br)c(C)s1)OC
InChIInChI=1S/2C25H35BBrO4S/c1-16(24-14-22(27)17(2)32-24)12-19(31-3)10-11-20-18(15-26)13-23(28)21(20)8-6-4-5-7-9-25(29)30;1-3-19-23(32-16(2)25(19)27)13-11-18(28)10-12-20-17(15-26)14-22(29)21(20)8-6-4-5-7-9-24(30)31/h4,6,10-11,14-16,18-21,23,28H,5,7-9,12-13H2,1-3H3,(H,29,30);4,6,10,12,15,17-18,20-22,28-29H,3,5,7-9,11,13-14H2,1-2H3,(H,30,31)/b6-4-,11-10+;6-4-,12-10+/t16?,18-,19+,20-,21+,23?;17-,18+,20-,21+,22?/m00/s1
InChIKeyHWEFDFSQEGFICD-GBCBYJJKSA-N
MW1044.67 g/mol
LogP10.69
Rot. Bonds26

About CID 162303738

CID 162303738 (PubChem CID 162303738) has the molecular formula C50H70B2Br2O8S2 and a molecular weight of 1044.67 g/mol.

Molecular Properties

Compound NameCID 162303738
PubChem CID162303738
Molecular FormulaC50H70B2Br2O8S2
Molecular Weight1044.67 g/mol
Exact Mass1042.31
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)CCc1sc(C)c(Br)c1CC.[B]=C[C@@H]1CC(O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@H](CC(C)c1cc(Br)c(C)s1)OC
InChIInChI=1S/2C25H35BBrO4S/c1-16(24-14-22(27)17(2)32-24)12-19(31-3)10-11-20-18(15-26)13-23(28)21(20)8-6-4-5-7-9-25(29)30;1-3-19-23(32-16(2)25(19)27)13-11-18(28)10-12-20-17(15-26)14-22(29)21(20)8-6-4-5-7-9-24(30)31/h4,6,10-11,14-16,18-21,23,28H,5,7-9,12-13H2,1-3H3,(H,29,30);4,6,10,12,15,17-18,20-22,28-29H,3,5,7-9,11,13-14H2,1-2H3,(H,30,31)/b6-4-,11-10+;6-4-,12-10+/t16?,18-,19+,20-,21+,23?;17-,18+,20-,21+,22?/m00/s1
InChIKeyHWEFDFSQEGFICD-GBCBYJJKSA-N
XLogP10.69
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.67
LogP ≤ 510.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91147126
(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
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
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,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enamide
CID 11533332
(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
7-[(1R,2R)-3,5-dihydroxy-2-[3-methoxy-5-(3-methylthiophen-2-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 54346433
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
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 90764370
CID 90764370
CID 58287828
CID 58287828

Frequently Asked Questions

What is the IUPAC name of CID 162303738?
The IUPAC name of CID 162303738 (CID 162303738) is not available.
What is the SMILES notation for CID 162303738?
The canonical SMILES for CID 162303738 is [B]=C[C@@H]1CC(O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@@H](O)CCc1sc(C)c(Br)c1CC.[B]=C[C@@H]1CC(O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/[C@H](CC(C)c1cc(Br)c(C)s1)OC.
What is the InChIKey of CID 162303738?
The InChIKey is HWEFDFSQEGFICD-GBCBYJJKSA-N. The full InChI is InChI=1S/2C25H35BBrO4S/c1-16(24-14-22(27)17(2)32-24)12-19(31-3)10-11-20-18(15-26)13-23(28)21(20)8-6-4-5-7-9-25(29)30;1-3-19-23(32-16(2)25(19)27)13-11-18(28)10-12-20-17(15-26)14-22(29)21(20)8-6-4-5-7-9-24(30)31/h4,6,10-11,14-16,18-21,23,28H,5,7-9,12-13H2,1-3H3,(H,29,30);4,6,10,12,15,17-18,20-22,28-29H,3,5,7-9,11,13-14H2,1-2H3,(H,30,31)/b6-4-,11-10+;6-4-,12-10+/t16?,18-,19+,20-,21+,23?;17-,18+,20-,21+,22?/m00/s1.
What are the key properties of CID 162303738?
CID 162303738 has a molecular weight of 1044.67 g/mol, XLogP of 10.69, 26 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162303738 is sourced from PubChem (CID 162303738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).