CID 162824906

C39H52O12S2 — CID 162824906

IUPAC—
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC(CO)C4(CCC5CC6(CCCC6)CC6COCC(CCO)(CSSCO4)C56)C(O)C3O)c2c1O
InChIInChI=1S/C39H52O12S2/c1-21-11-24-12-25(35(46)47)13-27(30(24)32(43)29(21)22(2)42)50-36-33(44)34(45)39(28(16-41)51-36)8-5-23-14-37(6-3-4-7-37)15-26-17-48-18-38(9-10-40,31(23)26)19-52-53-20-49-39/h11-13,23,26,28,31,33-34,36,40-41,43-45H,3-10,14-20H2,1-2H3,(H,46,47)
InChIKeyZLOWUTPSRITHJP-UHFFFAOYSA-N
MW776.97 g/mol
LogP5.06
Rot. Bonds7

About CID 162824906

CID 162824906 (PubChem CID 162824906) has the molecular formula C39H52O12S2 and a molecular weight of 776.97 g/mol.

Molecular Properties

Compound NameCID 162824906
PubChem CID162824906
Molecular FormulaC39H52O12S2
Molecular Weight776.97 g/mol
Exact Mass776.29
IUPAC Name—
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC(CO)C4(CCC5CC6(CCCC6)CC6COCC(CCO)(CSSCO4)C56)C(O)C3O)c2c1O
InChIInChI=1S/C39H52O12S2/c1-21-11-24-12-25(35(46)47)13-27(30(24)32(43)29(21)22(2)42)50-36-33(44)34(45)39(28(16-41)51-36)8-5-23-14-37(6-3-4-7-37)15-26-17-48-18-38(9-10-40,31(23)26)19-52-53-20-49-39/h11-13,23,26,28,31,33-34,36,40-41,43-45H,3-10,14-20H2,1-2H3,(H,46,47)
InChIKeyZLOWUTPSRITHJP-UHFFFAOYSA-N
XLogP5.06
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500776.97
LogP ≤ 55.06
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

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CID 163098153
CID 163098153
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
CID 162920835
CID 162920835
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 163056921
CID 163056921
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-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
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-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid
CID 162841130

Frequently Asked Questions

What is the IUPAC name of CID 162824906?
The IUPAC name of CID 162824906 (CID 162824906) is not available.
What is the SMILES notation for CID 162824906?
The canonical SMILES for CID 162824906 is CC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC(CO)C4(CCC5CC6(CCCC6)CC6COCC(CCO)(CSSCO4)C56)C(O)C3O)c2c1O.
What is the InChIKey of CID 162824906?
The InChIKey is ZLOWUTPSRITHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O12S2/c1-21-11-24-12-25(35(46)47)13-27(30(24)32(43)29(21)22(2)42)50-36-33(44)34(45)39(28(16-41)51-36)8-5-23-14-37(6-3-4-7-37)15-26-17-48-18-38(9-10-40,31(23)26)19-52-53-20-49-39/h11-13,23,26,28,31,33-34,36,40-41,43-45H,3-10,14-20H2,1-2H3,(H,46,47).
What are the key properties of CID 162824906?
CID 162824906 has a molecular weight of 776.97 g/mol, XLogP of 5.06, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162824906 is sourced from PubChem (CID 162824906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).