3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid

3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 118439258) has the molecular formula C57H102N4O33S2 and a molecular weight of 1435.57 g/mol. Its IUPAC name is 3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID	118439258
Molecular Formula	C57H102N4O33S2
Molecular Weight	1435.57 g/mol
Exact Mass	1434.59
IUPAC Name	3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES	CCC1OC(OC2C(C(=O)O)OC(OC3C(O)CC(OC4C(C(=O)O)OC(OCCCCCCNC(=O)CCOCCOCCOCCNC(=O)CCCCCCCNC(=O)CCOCC(C)(C)CC)C(O)C4O)OC3COS(=O)(=O)O)C(O)C2O)C(NS(=O)(=O)O)C(O)C1O
InChI	InChI=1S/C57H102N4O33S2/c1-5-34-41(66)42(67)40(61-95(76,77)78)54(89-34)92-49-44(69)46(71)56(94-51(49)53(74)75)91-47-33(62)30-39(88-35(47)31-87-96(79,80)81)90-48-43(68)45(70)55(93-50(48)52(72)73)86-22-15-11-10-14-20-58-37(64)17-23-82-26-28-84-29-27-83-25-21-60-36(63)16-12-8-7-9-13-19-59-38(65)18-24-85-32-57(3,4)6-2/h33-35,39-51,54-56,61-62,66-71H,5-32H2,1-4H3,(H,58,64)(H,59,65)(H,60,63)(H,72,73)(H,74,75)(H,76,77,78)(H,79,80,81)
InChIKey	CNRHEFLLUYENBT-UHFFFAOYSA-N
XLogP	-3.33
TPSA	544.27 Å²
H-Bond Donors	15
H-Bond Acceptors	29
Rotatable Bonds	48
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.57
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of 3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid (CID 118439258) is 3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid is CCC1OC(OC2C(C(=O)O)OC(OC3C(O)CC(OC4C(C(=O)O)OC(OCCCCCCNC(=O)CCOCCOCCOCCNC(=O)CCCCCCCNC(=O)CCOCC(C)(C)CC)C(O)C4O)OC3COS(=O)(=O)O)C(O)C2O)C(NS(=O)(=O)O)C(O)C1O.

What is the InChIKey of 3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is CNRHEFLLUYENBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H102N4O33S2/c1-5-34-41(66)42(67)40(61-95(76,77)78)54(89-34)92-49-44(69)46(71)56(94-51(49)53(74)75)91-47-33(62)30-39(88-35(47)31-87-96(79,80)81)90-48-43(68)45(70)55(93-50(48)52(72)73)86-22-15-11-10-14-20-58-37(64)17-23-82-26-28-84-29-27-83-25-21-60-36(63)16-12-8-7-9-13-19-59-38(65)18-24-85-32-57(3,4)6-2/h33-35,39-51,54-56,61-62,66-71H,5-32H2,1-4H3,(H,58,64)(H,59,65)(H,60,63)(H,72,73)(H,74,75)(H,76,77,78)(H,79,80,81).

What are the key properties of 3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

Where does this data come from?

All data for 3-[5-[6-carboxy-5-[6-ethyl-4,5-dihydroxy-3-(sulfoamino)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[6-[3-[2-[2-[2-[8-[3-(2,2-dimethylbutoxy)propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]hexoxy]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118439258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).