2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

C41H70O11 — CID 123996974

IUPAC2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
SMILESCCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(CCC(=O)C4(CCC(CCCC(O)(CC)C(C)O)O4)O3)C(C)CC2C)O1
InChIInChI=1S/C41H70O11/c1-10-30(38(46)47)32-16-15-23(4)36(49-32)27(8)34(44)26(7)35(45)31(11-2)37-24(5)22-25(6)40(51-37)21-18-33(43)41(52-40)20-17-29(50-41)14-13-19-39(48,12-3)28(9)42/h23-32,34,36-37,42,44,48H,10-22H2,1-9H3,(H,46,47)
InChIKeyBGVWQTGSMXGAAK-UHFFFAOYSA-N
MW739.00 g/mol
LogP6.21
Rot. Bonds16

About 2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid (PubChem CID 123996974) has the molecular formula C41H70O11 and a molecular weight of 739.00 g/mol. Its IUPAC name is 2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
PubChem CID123996974
Molecular FormulaC41H70O11
Molecular Weight739.00 g/mol
Exact Mass738.49
IUPAC Name2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
SMILESCCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(CCC(=O)C4(CCC(CCCC(O)(CC)C(C)O)O4)O3)C(C)CC2C)O1
InChIInChI=1S/C41H70O11/c1-10-30(38(46)47)32-16-15-23(4)36(49-32)27(8)34(44)26(7)35(45)31(11-2)37-24(5)22-25(6)40(51-37)21-18-33(43)41(52-40)20-17-29(50-41)14-13-19-39(48,12-3)28(9)42/h23-32,34,36-37,42,44,48H,10-22H2,1-9H3,(H,46,47)
InChIKeyBGVWQTGSMXGAAK-UHFFFAOYSA-N
XLogP6.21
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.00
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Monensin
CID 441145
Nigericin
CID 34230
Monensin Sodium
CID 23667299
Alborixin
CID 73359
Nigericin Sodium
CID 16760591
Monensin sodium salt
CID 23690927
Lankamycin
CID 15560071
Laidlomycin
CID 71454116
L-Oleandrosyl-oleandolide
CID 443566
Nigericin sodium salt (from Streptomyces hygroscopicus)
CID 4490
4-[7-Hydroxy-2-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic acid
CID 91790
monensin, monosodium salt
CID 16760571

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid?
The IUPAC name of 2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid (CID 123996974) is 2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid.
What is the SMILES notation for 2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid?
The canonical SMILES for 2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid is CCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(CCC(=O)C4(CCC(CCCC(O)(CC)C(C)O)O4)O3)C(C)CC2C)O1.
What is the InChIKey of 2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid?
The InChIKey is BGVWQTGSMXGAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70O11/c1-10-30(38(46)47)32-16-15-23(4)36(49-32)27(8)34(44)26(7)35(45)31(11-2)37-24(5)22-25(6)40(51-37)21-18-33(43)41(52-40)20-17-29(50-41)14-13-19-39(48,12-3)28(9)42/h23-32,34,36-37,42,44,48H,10-22H2,1-9H3,(H,46,47).
What are the key properties of 2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid?
2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid has a molecular weight of 739.00 g/mol, XLogP of 6.21, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[3-(4-ethyl-4,5-dihydroxyhexyl)-10,12-dimethyl-15-oxo-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid is sourced from PubChem (CID 123996974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).