6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol

C212H334O24S14 — CID 157248547

IUPAC6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol
SMILESCC(C)(CCCCC1CCCC(c2ccccc2C2CCCC(CCCCC(C)(C)C(=O)O)S2)S1)C(=O)O.CC(C)(CCCc1cc(=O)cc(CCc2cc(=O)cc(CCCC(C)(C)C(=O)O)s2)s1)C(=O)O.CC(C)(CO)CCCCC1CCCC(c2ccccc2C2CCCC(CCCCC(C)(C)C(=O)O)S2)S1.CC(C)(CO)CCCCC1CCCC(c2ccccc2C2CCCC(CCCCC(C)(C)CO)S2)S1.CC1(C)C=C(CCCC(C)(C)C(=O)O)SC(CCC2=CC(C)(C)C=C(CCCC(C)(C)C(=O)O)S2)=C1.CC1(C)C=C(CCCC(C)(C)CO)SC(CCC2=CC(C)(C)C=C(CCCC(C)(C)C(=O)O)S2)=C1.CC1(C)C=C(CCCC(C)(C)CO)SC(CCC2=CC(C)(C)C=C(CCCC(C)(C)CO)S2)=C1
InChIInChI=1S/C32H50O4S2.C32H52O3S2.C32H54O2S2.C30H46O4S2.C30H48O3S2.C30H50O2S2.C26H34O6S2/c1-31(2,29(33)34)21-9-7-13-23-15-11-19-27(37-23)25-17-5-6-18-26(25)28-20-12-16-24(38-28)14-8-10-22-32(3,4)30(35)36;1-31(2,23-33)21-9-7-13-24-15-11-19-28(36-24)26-17-5-6-18-27(26)29-20-12-16-25(37-29)14-8-10-22-32(3,4)30(34)35;1-31(2,23-33)21-9-7-13-25-15-11-19-29(35-25)27-17-5-6-18-28(27)30-20-12-16-26(36-30)14-8-10-22-32(3,4)24-34;1-27(2)17-21(11-9-15-29(5,6)25(31)32)35-23(19-27)13-14-24-20-28(3,4)18-22(36-24)12-10-16-30(7,8)26(33)34;1-27(2,21-31)15-9-11-22-17-28(3,4)19-24(34-22)13-14-25-20-29(5,6)18-23(35-25)12-10-16-30(7,8)26(32)33;1-27(2,21-31)15-9-11-23-17-29(5,6)19-25(33-23)13-14-26-20-30(7,8)18-24(34-26)12-10-16-28(3,4)22-32;1-25(2,23(29)30)11-5-7-19-13-17(27)15-21(33-19)9-10-22-16-18(28)14-20(34-22)8-6-12-26(3,4)24(31)32/h5-6,17-18,23-24,27-28H,7-16,19-22H2,1-4H3,(H,33,34)(H,35,36);5-6,17-18,24-25,28-29,33H,7-16,19-23H2,1-4H3,(H,34,35);5-6,17-18,25-26,29-30,33-34H,7-16,19-24H2,1-4H3;17-20H,9-16H2,1-8H3,(H,31,32)(H,33,34);17-20,31H,9-16,21H2,1-8H3,(H,32,33);17-20,31-32H,9-16,21-22H2,1-8H3;13-16H,5-12H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyAWBMRMCRDNGDSF-UHFFFAOYSA-N
MW3715.92 g/mol
LogP61.91
Rot. Bonds94

About 6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol

6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol (PubChem CID 157248547) has the molecular formula C212H334O24S14 and a molecular weight of 3715.92 g/mol. Its IUPAC name is 6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol.

Molecular Properties

Compound Name6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol
PubChem CID157248547
Molecular FormulaC212H334O24S14
Molecular Weight3715.92 g/mol
Exact Mass3712.10
IUPAC Name6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol
SMILESCC(C)(CCCCC1CCCC(c2ccccc2C2CCCC(CCCCC(C)(C)C(=O)O)S2)S1)C(=O)O.CC(C)(CCCc1cc(=O)cc(CCc2cc(=O)cc(CCCC(C)(C)C(=O)O)s2)s1)C(=O)O.CC(C)(CO)CCCCC1CCCC(c2ccccc2C2CCCC(CCCCC(C)(C)C(=O)O)S2)S1.CC(C)(CO)CCCCC1CCCC(c2ccccc2C2CCCC(CCCCC(C)(C)CO)S2)S1.CC1(C)C=C(CCCC(C)(C)C(=O)O)SC(CCC2=CC(C)(C)C=C(CCCC(C)(C)C(=O)O)S2)=C1.CC1(C)C=C(CCCC(C)(C)CO)SC(CCC2=CC(C)(C)C=C(CCCC(C)(C)C(=O)O)S2)=C1.CC1(C)C=C(CCCC(C)(C)CO)SC(CCC2=CC(C)(C)C=C(CCCC(C)(C)CO)S2)=C1
InChIInChI=1S/C32H50O4S2.C32H52O3S2.C32H54O2S2.C30H46O4S2.C30H48O3S2.C30H50O2S2.C26H34O6S2/c1-31(2,29(33)34)21-9-7-13-23-15-11-19-27(37-23)25-17-5-6-18-26(25)28-20-12-16-24(38-28)14-8-10-22-32(3,4)30(35)36;1-31(2,23-33)21-9-7-13-24-15-11-19-28(36-24)26-17-5-6-18-27(26)29-20-12-16-25(37-29)14-8-10-22-32(3,4)30(34)35;1-31(2,23-33)21-9-7-13-25-15-11-19-29(35-25)27-17-5-6-18-28(27)30-20-12-16-26(36-30)14-8-10-22-32(3,4)24-34;1-27(2)17-21(11-9-15-29(5,6)25(31)32)35-23(19-27)13-14-24-20-28(3,4)18-22(36-24)12-10-16-30(7,8)26(33)34;1-27(2,21-31)15-9-11-22-17-28(3,4)19-24(34-22)13-14-25-20-29(5,6)18-23(35-25)12-10-16-30(7,8)26(32)33;1-27(2,21-31)15-9-11-23-17-29(5,6)19-25(33-23)13-14-26-20-30(7,8)18-24(34-26)12-10-16-28(3,4)22-32;1-25(2,23(29)30)11-5-7-19-13-17(27)15-21(33-19)9-10-22-16-18(28)14-20(34-22)8-6-12-26(3,4)24(31)32/h5-6,17-18,23-24,27-28H,7-16,19-22H2,1-4H3,(H,33,34)(H,35,36);5-6,17-18,24-25,28-29,33H,7-16,19-23H2,1-4H3,(H,34,35);5-6,17-18,25-26,29-30,33-34H,7-16,19-24H2,1-4H3;17-20H,9-16H2,1-8H3,(H,31,32)(H,33,34);17-20,31H,9-16,21H2,1-8H3,(H,32,33);17-20,31-32H,9-16,21-22H2,1-8H3;13-16H,5-12H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyAWBMRMCRDNGDSF-UHFFFAOYSA-N
XLogP61.91
TPSA453.92 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds94
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003715.92
LogP ≤ 561.91
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol?
The IUPAC name of 6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol (CID 157248547) is 6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol.
What is the SMILES notation for 6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol?
The canonical SMILES for 6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol is CC(C)(CCCCC1CCCC(c2ccccc2C2CCCC(CCCCC(C)(C)C(=O)O)S2)S1)C(=O)O.CC(C)(CCCc1cc(=O)cc(CCc2cc(=O)cc(CCCC(C)(C)C(=O)O)s2)s1)C(=O)O.CC(C)(CO)CCCCC1CCCC(c2ccccc2C2CCCC(CCCCC(C)(C)C(=O)O)S2)S1.CC(C)(CO)CCCCC1CCCC(c2ccccc2C2CCCC(CCCCC(C)(C)CO)S2)S1.CC1(C)C=C(CCCC(C)(C)C(=O)O)SC(CCC2=CC(C)(C)C=C(CCCC(C)(C)C(=O)O)S2)=C1.CC1(C)C=C(CCCC(C)(C)CO)SC(CCC2=CC(C)(C)C=C(CCCC(C)(C)C(=O)O)S2)=C1.CC1(C)C=C(CCCC(C)(C)CO)SC(CCC2=CC(C)(C)C=C(CCCC(C)(C)CO)S2)=C1.
What is the InChIKey of 6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol?
The InChIKey is AWBMRMCRDNGDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O4S2.C32H52O3S2.C32H54O2S2.C30H46O4S2.C30H48O3S2.C30H50O2S2.C26H34O6S2/c1-31(2,29(33)34)21-9-7-13-23-15-11-19-27(37-23)25-17-5-6-18-26(25)28-20-12-16-24(38-28)14-8-10-22-32(3,4)30(35)36;1-31(2,23-33)21-9-7-13-24-15-11-19-28(36-24)26-17-5-6-18-27(26)29-20-12-16-25(37-29)14-8-10-22-32(3,4)30(34)35;1-31(2,23-33)21-9-7-13-25-15-11-19-29(35-25)27-17-5-6-18-28(27)30-20-12-16-26(36-30)14-8-10-22-32(3,4)24-34;1-27(2)17-21(11-9-15-29(5,6)25(31)32)35-23(19-27)13-14-24-20-28(3,4)18-22(36-24)12-10-16-30(7,8)26(33)34;1-27(2,21-31)15-9-11-22-17-28(3,4)19-24(34-22)13-14-25-20-29(5,6)18-23(35-25)12-10-16-30(7,8)26(32)33;1-27(2,21-31)15-9-11-23-17-29(5,6)19-25(33-23)13-14-26-20-30(7,8)18-24(34-26)12-10-16-28(3,4)22-32;1-25(2,23(29)30)11-5-7-19-13-17(27)15-21(33-19)9-10-22-16-18(28)14-20(34-22)8-6-12-26(3,4)24(31)32/h5-6,17-18,23-24,27-28H,7-16,19-22H2,1-4H3,(H,33,34)(H,35,36);5-6,17-18,24-25,28-29,33H,7-16,19-23H2,1-4H3,(H,34,35);5-6,17-18,25-26,29-30,33-34H,7-16,19-24H2,1-4H3;17-20H,9-16H2,1-8H3,(H,31,32)(H,33,34);17-20,31H,9-16,21H2,1-8H3,(H,32,33);17-20,31-32H,9-16,21-22H2,1-8H3;13-16H,5-12H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol?
6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol has a molecular weight of 3715.92 g/mol, XLogP of 61.91, 94 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-[6-(5-carboxy-5-methylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(4-carboxy-4-methylpentyl)-4-oxothiopyran-2-yl]ethyl]-4-oxothiopyran-2-yl]-2,2-dimethylpentanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexanoic acid;6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)thian-2-yl]phenyl]thian-2-yl]-2,2-dimethylhexan-1-ol;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentanoic acid;5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylthiopyran-2-yl]ethyl]-4,4-dimethylthiopyran-2-yl]-2,2-dimethylpentan-1-ol is sourced from PubChem (CID 157248547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).