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

C33H44O12S2 — CID 162824138

IUPAC6-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
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC(CO)C4(CCC(C)C5CCOCC5(CCO)CSSCO4)C(O)C3O)c2c1O
InChIInChI=1S/C33H44O12S2/c1-17-4-6-33(43-16-47-46-15-32(7-8-34)14-42-9-5-22(17)32)24(13-35)45-31(28(38)29(33)39)44-23-12-21(30(40)41)11-20-10-18(2)25(19(3)36)27(37)26(20)23/h10-12,17,22,24,28-29,31,34-35,37-39H,4-9,13-16H2,1-3H3,(H,40,41)
InChIKeySTWIMXPAIDAMMN-UHFFFAOYSA-N
MW696.84 g/mol
LogP3.50
Rot. Bonds7

About 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

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 (PubChem CID 162824138) has the molecular formula C33H44O12S2 and a molecular weight of 696.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID162824138
Molecular FormulaC33H44O12S2
Molecular Weight696.84 g/mol
Exact Mass696.23
IUPAC Name6-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
SMILESCC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC(CO)C4(CCC(C)C5CCOCC5(CCO)CSSCO4)C(O)C3O)c2c1O
InChIInChI=1S/C33H44O12S2/c1-17-4-6-33(43-16-47-46-15-32(7-8-34)14-42-9-5-22(17)32)24(13-35)45-31(28(38)29(33)39)44-23-12-21(30(40)41)11-20-10-18(2)25(19(3)36)27(37)26(20)23/h10-12,17,22,24,28-29,31,34-35,37-39H,4-9,13-16H2,1-3H3,(H,40,41)
InChIKeySTWIMXPAIDAMMN-UHFFFAOYSA-N
XLogP3.50
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 53.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1c(C)cc2cc(C(=O)O)cc(OC3OC(CO)C4(CCC(C)C5CCOCC5(CCO)CSSCO4)C(O)C3O)c2c1O.
What is the InChIKey of 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?
The InChIKey is STWIMXPAIDAMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O12S2/c1-17-4-6-33(43-16-47-46-15-32(7-8-34)14-42-9-5-22(17)32)24(13-35)45-31(28(38)29(33)39)44-23-12-21(30(40)41)11-20-10-18(2)25(19(3)36)27(37)26(20)23/h10-12,17,22,24,28-29,31,34-35,37-39H,4-9,13-16H2,1-3H3,(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 696.84 g/mol, XLogP of 3.50, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162824138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).