ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate

C28H51NO14 — CID 71100067

IUPACethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
SMILESCCOC(=O)C1O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]1OCCO[C@@H]1OC(C(=O)N(CC)CCCCO)[C@@H](OC(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H51NO14/c1-7-29(11-9-10-12-30)25(35)23-22(40-15(3)4)18(32)19(33)27(42-23)39-14-13-38-21-17(31)20(34)28(41-16(5)6)43-24(21)26(36)37-8-2/h15-24,27-28,30-34H,7-14H2,1-6H3/t17-,18-,19+,20+,21+,22+,23?,24?,27-,28-/m1/s1
InChIKeyXGLIBSGOZTYARQ-XNJFPOALSA-N
MW625.71 g/mol
LogP-1.32
Rot. Bonds17

About ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate

ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate (PubChem CID 71100067) has the molecular formula C28H51NO14 and a molecular weight of 625.71 g/mol. Its IUPAC name is ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
PubChem CID71100067
Molecular FormulaC28H51NO14
Molecular Weight625.71 g/mol
Exact Mass625.33
IUPAC Nameethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
SMILESCCOC(=O)C1O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]1OCCO[C@@H]1OC(C(=O)N(CC)CCCCO)[C@@H](OC(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H51NO14/c1-7-29(11-9-10-12-30)25(35)23-22(40-15(3)4)18(32)19(33)27(42-23)39-14-13-38-21-17(31)20(34)28(41-16(5)6)43-24(21)26(36)37-8-2/h15-24,27-28,30-34H,7-14H2,1-6H3/t17-,18-,19+,20+,21+,22+,23?,24?,27-,28-/m1/s1
InChIKeyXGLIBSGOZTYARQ-XNJFPOALSA-N
XLogP-1.32
TPSA203.14 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
The IUPAC name of ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate (CID 71100067) is ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
The canonical SMILES for ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate is CCOC(=O)C1O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]1OCCO[C@@H]1OC(C(=O)N(CC)CCCCO)[C@@H](OC(C)C)[C@H](O)[C@@H]1O.
What is the InChIKey of ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
The InChIKey is XGLIBSGOZTYARQ-XNJFPOALSA-N. The full InChI is InChI=1S/C28H51NO14/c1-7-29(11-9-10-12-30)25(35)23-22(40-15(3)4)18(32)19(33)27(42-23)39-14-13-38-21-17(31)20(34)28(41-16(5)6)43-24(21)26(36)37-8-2/h15-24,27-28,30-34H,7-14H2,1-6H3/t17-,18-,19+,20+,21+,22+,23?,24?,27-,28-/m1/s1.
What are the key properties of ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate has a molecular weight of 625.71 g/mol, XLogP of -1.32, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[ethyl(4-hydroxybutyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate is sourced from PubChem (CID 71100067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).