CID 163103254

C44H60O12S2 — CID 163103254

IUPAC—
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@H]5C[C@]6(CCC7(CCCC7)C6)C[C@H]6COC[C@@](CCCO)(CSSCO4)[C@@H]56)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C44H60O12S2/c1-25-14-28-15-29(39(51)52)16-31(34(28)36(48)33(25)26(2)47)55-40-37(49)38(50)44(32(19-46)56-40)10-6-27-17-42(12-11-41(21-42)7-3-4-8-41)18-30-20-53-22-43(35(27)30,9-5-13-45)23-57-58-24-54-44/h14-16,27,30,32,35,37-38,40,45-46,48-50H,3-13,17-24H2,1-2H3,(H,51,52)/t27-,30+,32-,35+,37-,38-,40-,42-,43+,44-/m1/s1
InChIKeyWIKMESULTZTLLA-WJKRXGONSA-N
MW845.09 g/mol
LogP6.62
Rot. Bonds8

About CID 163103254

CID 163103254 (PubChem CID 163103254) has the molecular formula C44H60O12S2 and a molecular weight of 845.09 g/mol.

Molecular Properties

Compound NameCID 163103254
PubChem CID163103254
Molecular FormulaC44H60O12S2
Molecular Weight845.09 g/mol
Exact Mass844.35
IUPAC Name—
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@H]5C[C@]6(CCC7(CCCC7)C6)C[C@H]6COC[C@@](CCCO)(CSSCO4)[C@@H]56)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C44H60O12S2/c1-25-14-28-15-29(39(51)52)16-31(34(28)36(48)33(25)26(2)47)55-40-37(49)38(50)44(32(19-46)56-40)10-6-27-17-42(12-11-41(21-42)7-3-4-8-41)18-30-20-53-22-43(35(27)30,9-5-13-45)23-57-58-24-54-44/h14-16,27,30,32,35,37-38,40,45-46,48-50H,3-13,17-24H2,1-2H3,(H,51,52)/t27-,30+,32-,35+,37-,38-,40-,42-,43+,44-/m1/s1
InChIKeyWIKMESULTZTLLA-WJKRXGONSA-N
XLogP6.62
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500845.09
LogP ≤ 56.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

CID 162824906
CID 162824906
CID 163098153
CID 163098153
CID 162828369
CID 162828369
4-[(1R,2'R,3'R,4'R,6'R,7R,10R,14S,18S)-3',4'-dihydroxy-6'-(hydroxymethyl)-1-(3-hydroxypropyl)spiro[6,16-dioxa-3,4-dithiatricyclo[8.7.1.014,18]octadecane-7,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid
CID 162841494
6-acetyl-4-[3',4'-dihydroxy-1-(2-hydroxyethyl)-6'-(hydroxymethyl)-10-methylspiro[6,14-dioxa-3,4-dithiabicyclo[9.4.0]pentadecane-7,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
CID 162824138
CID 163056921
CID 163056921
4-[(1R,2'S,3'R,4'R,6'R,7S,10S,11S)-3',4'-dihydroxy-6'-(hydroxymethyl)-1-(3-hydroxypropyl)-10-methylspiro[6,14-dioxa-3,4-dithiabicyclo[9.4.0]pentadecane-7,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methyl-6-(3-phenylpropanoyl)naphthalene-2-carboxylic acid
CID 163036698
CID 162920835
CID 162920835
4-[(2R,3R,4R,5S,6R)-5-[2-[(4aR,5S,8aR)-spiro[1,3,4a,5,6,7,8,8a-octahydroisochromene-4,1'-cyclopentane]-5-yl]ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-acetyl-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
CID 162825360
6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
CID 163099627
6-acetyl-5-hydroxy-7-methyl-4-[(1S,2S,6R,10R,15R,18S,19R,21S,22R,23R,24S,28R)-18,22,23-trihydroxy-10-(2-hydroxyethyl)spiro[8,20,27-trioxaheptacyclo[12.11.1.12,6.115,24.011,26.019,24.010,28]octacosa-11,14(26)-diene-4,1'-cyclopentane]-21-yl]oxynaphthalene-2-carboxylic acid
CID 162913563
CID 163012367
CID 163012367

Frequently Asked Questions

What is the IUPAC name of CID 163103254?
The IUPAC name of CID 163103254 (CID 163103254) is not available.
What is the SMILES notation for CID 163103254?
The canonical SMILES for CID 163103254 is CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@H]5C[C@]6(CCC7(CCCC7)C6)C[C@H]6COC[C@@](CCCO)(CSSCO4)[C@@H]56)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of CID 163103254?
The InChIKey is WIKMESULTZTLLA-WJKRXGONSA-N. The full InChI is InChI=1S/C44H60O12S2/c1-25-14-28-15-29(39(51)52)16-31(34(28)36(48)33(25)26(2)47)55-40-37(49)38(50)44(32(19-46)56-40)10-6-27-17-42(12-11-41(21-42)7-3-4-8-41)18-30-20-53-22-43(35(27)30,9-5-13-45)23-57-58-24-54-44/h14-16,27,30,32,35,37-38,40,45-46,48-50H,3-13,17-24H2,1-2H3,(H,51,52)/t27-,30+,32-,35+,37-,38-,40-,42-,43+,44-/m1/s1.
What are the key properties of CID 163103254?
CID 163103254 has a molecular weight of 845.09 g/mol, XLogP of 6.62, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163103254 is sourced from PubChem (CID 163103254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).