CID 163098153

C43H58O13S2 — CID 163098153

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(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@@](CCO)(CSSCO4)[C@@H]56)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C43H58O13S2/c1-23-31(24(2)46)35(48)32-28(34(23)47)13-26(38(51)52)14-29(32)55-39-36(49)37(50)43(30(17-45)56-39)8-5-25-15-41(10-9-40(19-41)6-3-4-7-40)16-27-18-53-20-42(11-12-44,33(25)27)21-57-58-22-54-43/h13-14,25,27,30,33,36-37,39,44-45,47-50H,3-12,15-22H2,1-2H3,(H,51,52)/t25-,27+,30+,33-,36+,37+,39-,41-,42-,43-/m0/s1
InChIKeyQXZHAOLQVVEYKP-RYPJUGIHSA-N
MW847.06 g/mol
LogP5.94
Rot. Bonds7

About CID 163098153

CID 163098153 (PubChem CID 163098153) has the molecular formula C43H58O13S2 and a molecular weight of 847.06 g/mol.

Molecular Properties

Compound NameCID 163098153
PubChem CID163098153
Molecular FormulaC43H58O13S2
Molecular Weight847.06 g/mol
Exact Mass846.33
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(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@@](CCO)(CSSCO4)[C@@H]56)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C43H58O13S2/c1-23-31(24(2)46)35(48)32-28(34(23)47)13-26(38(51)52)14-29(32)55-39-36(49)37(50)43(30(17-45)56-39)8-5-25-15-41(10-9-40(19-41)6-3-4-7-40)16-27-18-53-20-42(11-12-44,33(25)27)21-57-58-22-54-43/h13-14,25,27,30,33,36-37,39,44-45,47-50H,3-12,15-22H2,1-2H3,(H,51,52)/t25-,27+,30+,33-,36+,37+,39-,41-,42-,43-/m0/s1
InChIKeyQXZHAOLQVVEYKP-RYPJUGIHSA-N
XLogP5.94
TPSA212.67 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500847.06
LogP ≤ 55.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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CID 163103254
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CID 162920835
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
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-5,8-dihydroxy-7-methyl-4-[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 163000949
CID 163012367
CID 163012367
CID 162829160
CID 162829160
CID 163033387
CID 163033387
CID 163030674
CID 163030674
CID 163056921
CID 163056921

Frequently Asked Questions

What is the IUPAC name of CID 163098153?
The IUPAC name of CID 163098153 (CID 163098153) is not available.
What is the SMILES notation for CID 163098153?
The canonical SMILES for CID 163098153 is CC(=O)c1c(C)c(O)c2cc(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@@](CCO)(CSSCO4)[C@@H]56)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of CID 163098153?
The InChIKey is QXZHAOLQVVEYKP-RYPJUGIHSA-N. The full InChI is InChI=1S/C43H58O13S2/c1-23-31(24(2)46)35(48)32-28(34(23)47)13-26(38(51)52)14-29(32)55-39-36(49)37(50)43(30(17-45)56-39)8-5-25-15-41(10-9-40(19-41)6-3-4-7-40)16-27-18-53-20-42(11-12-44,33(25)27)21-57-58-22-54-43/h13-14,25,27,30,33,36-37,39,44-45,47-50H,3-12,15-22H2,1-2H3,(H,51,52)/t25-,27+,30+,33-,36+,37+,39-,41-,42-,43-/m0/s1.
What are the key properties of CID 163098153?
CID 163098153 has a molecular weight of 847.06 g/mol, XLogP of 5.94, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163098153 is sourced from PubChem (CID 163098153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).