N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide

C44H68N2O14S — CID 67405420

IUPACN-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide
SMILESCCCCCCCCCOc1cc(O)cc(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cc(O)cc(OCCCCCCCCC)c4)[C@H]3O)[C@@H]2O)c1
InChIInChI=1S/C44H68N2O14S/c1-3-5-7-9-11-13-15-17-57-31-21-27(19-29(49)23-31)41(55)45-35-37(51)33(25-47)59-43(39(35)53)61-44-40(54)36(38(52)34(26-48)60-44)46-42(56)28-20-30(50)24-32(22-28)58-18-16-14-12-10-8-6-4-2/h19-24,33-40,43-44,47-54H,3-18,25-26H2,1-2H3,(H,45,55)(H,46,56)/t33-,34-,35+,36+,37+,38+,39-,40-,43+,44+/m1/s1
InChIKeyKWADRSZFSQNMOM-ZGCZGCGGSA-N
MW881.09 g/mol
LogP3.86
Rot. Bonds26

About N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide

N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide (PubChem CID 67405420) has the molecular formula C44H68N2O14S and a molecular weight of 881.09 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide
PubChem CID67405420
Molecular FormulaC44H68N2O14S
Molecular Weight881.09 g/mol
Exact Mass880.44
IUPAC NameN-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide
SMILESCCCCCCCCCOc1cc(O)cc(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cc(O)cc(OCCCCCCCCC)c4)[C@H]3O)[C@@H]2O)c1
InChIInChI=1S/C44H68N2O14S/c1-3-5-7-9-11-13-15-17-57-31-21-27(19-29(49)23-31)41(55)45-35-37(51)33(25-47)59-43(39(35)53)61-44-40(54)36(38(52)34(26-48)60-44)46-42(56)28-20-30(50)24-32(22-28)58-18-16-14-12-10-8-6-4-2/h19-24,33-40,43-44,47-54H,3-18,25-26H2,1-2H3,(H,45,55)(H,46,56)/t33-,34-,35+,36+,37+,38+,39-,40-,43+,44+/m1/s1
InChIKeyKWADRSZFSQNMOM-ZGCZGCGGSA-N
XLogP3.86
TPSA256.96 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.09
LogP ≤ 53.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide?
The IUPAC name of N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide (CID 67405420) is N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide.
What is the SMILES notation for N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide?
The canonical SMILES for N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide is CCCCCCCCCOc1cc(O)cc(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cc(O)cc(OCCCCCCCCC)c4)[C@H]3O)[C@@H]2O)c1.
What is the InChIKey of N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide?
The InChIKey is KWADRSZFSQNMOM-ZGCZGCGGSA-N. The full InChI is InChI=1S/C44H68N2O14S/c1-3-5-7-9-11-13-15-17-57-31-21-27(19-29(49)23-31)41(55)45-35-37(51)33(25-47)59-43(39(35)53)61-44-40(54)36(38(52)34(26-48)60-44)46-42(56)28-20-30(50)24-32(22-28)58-18-16-14-12-10-8-6-4-2/h19-24,33-40,43-44,47-54H,3-18,25-26H2,1-2H3,(H,45,55)(H,46,56)/t33-,34-,35+,36+,37+,38+,39-,40-,43+,44+/m1/s1.
What are the key properties of N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide?
N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide has a molecular weight of 881.09 g/mol, XLogP of 3.86, 26 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3-hydroxy-5-nonoxybenzoyl)amino]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-3-hydroxy-5-nonoxybenzamide is sourced from PubChem (CID 67405420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).