(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide

C21H39NO8 — CID 118550439

IUPAC(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide
SMILESC=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)COC)O1
InChIInChI=1S/C21H39NO8/c1-12(2)8-14(28-6)18(25)19(26)22-20(29-7)15-10-16(24)21(3,4)17(30-15)9-13(23)11-27-5/h13-18,20,23-25H,1,8-11H2,2-7H3,(H,22,26)/t13-,14-,15-,16+,17+,18-,20-/m0/s1
InChIKeySQQNBIRVYHEXIB-KYLUGMDTSA-N
MW433.54 g/mol
LogP0.36
Rot. Bonds12

About (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide

(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide (PubChem CID 118550439) has the molecular formula C21H39NO8 and a molecular weight of 433.54 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide
PubChem CID118550439
Molecular FormulaC21H39NO8
Molecular Weight433.54 g/mol
Exact Mass433.27
IUPAC Name(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide
SMILESC=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)COC)O1
InChIInChI=1S/C21H39NO8/c1-12(2)8-14(28-6)18(25)19(26)22-20(29-7)15-10-16(24)21(3,4)17(30-15)9-13(23)11-27-5/h13-18,20,23-25H,1,8-11H2,2-7H3,(H,22,26)/t13-,14-,15-,16+,17+,18-,20-/m0/s1
InChIKeySQQNBIRVYHEXIB-KYLUGMDTSA-N
XLogP0.36
TPSA126.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide?
The IUPAC name of (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide (CID 118550439) is (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide.
What is the SMILES notation for (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide?
The canonical SMILES for (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide is C=C(C)C[C@H](OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)COC)O1.
What is the InChIKey of (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide?
The InChIKey is SQQNBIRVYHEXIB-KYLUGMDTSA-N. The full InChI is InChI=1S/C21H39NO8/c1-12(2)8-14(28-6)18(25)19(26)22-20(29-7)15-10-16(24)21(3,4)17(30-15)9-13(23)11-27-5/h13-18,20,23-25H,1,8-11H2,2-7H3,(H,22,26)/t13-,14-,15-,16+,17+,18-,20-/m0/s1.
What are the key properties of (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide?
(2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide has a molecular weight of 433.54 g/mol, XLogP of 0.36, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-3-methoxy-5-methylhex-5-enamide is sourced from PubChem (CID 118550439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).