fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate

C43H71FO33 — CID 141065442

About fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate

fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate (PubChem CID 141065442) has the molecular formula C43H71FO33 and a molecular weight of 1135.01 g/mol. Its IUPAC name is fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate.

Molecular Properties

• Compound Name: fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate
• PubChem CID: 141065442
• Molecular Formula: C43H71FO33
• Molecular Weight: 1135.01 g/mol
• Exact Mass: 1134.39
• IUPAC Name: fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate
• SMILES: CCOC(C)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3[C@H](OC(C)C(=O)OF)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@@H](CO)O2)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
• InChI: InChI=1S/C43H71FO33/c1-4-62-12(3)64-36-28(60)43-70-18(10-50)34(36)75-41-26(58)22(54)31(15(7-47)68-41)73-39-24(56)20(52)29(13(5-45)66-39)71-38-23(55)19(51)30(14(6-46)65-38)72-40-25(57)21(53)32(16(8-48)67-40)74-42-27(59)35(63-11(2)37(61)77-44)33(76-43)17(9-49)69-42/h11-36,38-43,45-60H,4-10H2,1-3H3/t11?,12?,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,38-,39-,40-,41-,42-,43-/m1/s1
• InChIKey: ZWWLOKQPTKXVPV-IHOMMGINSA-N
• XLogP: -10.81
• TPSA: 488.43 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.01
LogP ≤ 5	-10.81
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate?

The IUPAC name of fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate (CID 141065442) is fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate.

What is the SMILES notation for fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate?

The canonical SMILES for fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate is CCOC(C)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3[C@H](OC(C)C(=O)OF)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@@H](CO)O2)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO.

What is the InChIKey of fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate?

The InChIKey is ZWWLOKQPTKXVPV-IHOMMGINSA-N. The full InChI is InChI=1S/C43H71FO33/c1-4-62-12(3)64-36-28(60)43-70-18(10-50)34(36)75-41-26(58)22(54)31(15(7-47)68-41)73-39-24(56)20(52)29(13(5-45)66-39)71-38-23(55)19(51)30(14(6-46)65-38)72-40-25(57)21(53)32(16(8-48)67-40)74-42-27(59)35(63-11(2)37(61)77-44)33(76-43)17(9-49)69-42/h11-36,38-43,45-60H,4-10H2,1-3H3/t11?,12?,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,38-,39-,40-,41-,42-,43-/m1/s1.

What are the key properties of fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate?

fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate has a molecular weight of 1135.01 g/mol, XLogP of -10.81, 13 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for fluoro 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-(1-ethoxyethoxy)-32,33,34,35,36,37,38,39,40,42-decahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]oxy]propanoate is sourced from PubChem (CID 141065442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).