(2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid

C45H83NO60S13 — CID 177380385

About (2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid

(2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid (PubChem CID 177380385) has the molecular formula C45H83NO60S13 and a molecular weight of 2014.98 g/mol. Its IUPAC name is (2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid.

Molecular Properties

• Compound Name: (2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid
• PubChem CID: 177380385
• Molecular Formula: C45H83NO60S13
• Molecular Weight: 2014.98 g/mol
• Exact Mass: 2012.98
• IUPAC Name: (2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]4O[C@H](COS(=O)(=O)O)C(S(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
• InChI: InChI=1S/C45H83NO60S13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29(47)46-19-17-20-87-42-37(103-116(75,76)77)33(99-112(63,64)65)30(25(92-42)21-88-108(51,52)53)96-43-38(104-117(78,79)80)34(100-113(66,67)68)31(26(93-43)22-89-109(54,55)56)97-44-39(105-118(81,82)83)35(101-114(69,70)71)32(27(94-44)23-90-110(57,58)59)98-45-40(106-119(84,85)86)36(102-115(72,73)74)41(107(48,49)50)28(95-45)24-91-111(60,61)62/h25-28,30-45H,2-24H2,1H3,(H,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)/t25-,26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,41?,42-,43-,44-,45-/m1/s1
• InChIKey: YXYMITURDKQEAV-SGBZYBJGSA-N
• XLogP: -5.14
• TPSA: 920.51 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 47
• Rotatable Bonds: 56
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.98
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid?

The IUPAC name of (2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid (CID 177380385) is (2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid.

What is the SMILES notation for (2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid?

The canonical SMILES for (2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid is CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]4O[C@H](COS(=O)(=O)O)C(S(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.

What is the InChIKey of (2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid?

The InChIKey is YXYMITURDKQEAV-SGBZYBJGSA-N. The full InChI is InChI=1S/C45H83NO60S13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29(47)46-19-17-20-87-42-37(103-116(75,76)77)33(99-112(63,64)65)30(25(92-42)21-88-108(51,52)53)96-43-38(104-117(78,79)80)34(100-113(66,67)68)31(26(93-43)22-89-109(54,55)56)97-44-39(105-118(81,82)83)35(101-114(69,70)71)32(27(94-44)23-90-110(57,58)59)98-45-40(106-119(84,85)86)36(102-115(72,73)74)41(107(48,49)50)28(95-45)24-91-111(60,61)62/h25-28,30-45H,2-24H2,1H3,(H,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)/t25-,26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,41?,42-,43-,44-,45-/m1/s1.

What are the key properties of (2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid?

(2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid has a molecular weight of 2014.98 g/mol, XLogP of -5.14, 56 rotatable bonds, 14 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid is sourced from PubChem (CID 177380385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).