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

C25H47NO7 — CID 89102258

IUPAC(2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-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](CC)OCCCC)O1
InChIInChI=1S/C25H47NO7/c1-9-11-12-32-17(10-2)14-21-25(5,6)20(27)15-19(33-21)24(31-8)26-23(29)22(28)18(30-7)13-16(3)4/h17-22,24,27-28H,3,9-15H2,1-2,4-8H3,(H,26,29)/t17-,18+,19+,20-,21-,22+,24+/m1/s1
InChIKeyXVRKMYVBDZRVAQ-LUEZMJHUSA-N
MW473.65 g/mol
LogP2.95
Rot. Bonds15

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

(2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide (PubChem CID 89102258) has the molecular formula C25H47NO7 and a molecular weight of 473.65 g/mol. Its IUPAC name is (2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide.

Molecular Properties

Compound Name(2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
PubChem CID89102258
Molecular FormulaC25H47NO7
Molecular Weight473.65 g/mol
Exact Mass473.34
IUPAC Name(2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-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](CC)OCCCC)O1
InChIInChI=1S/C25H47NO7/c1-9-11-12-32-17(10-2)14-21-25(5,6)20(27)15-19(33-21)24(31-8)26-23(29)22(28)18(30-7)13-16(3)4/h17-22,24,27-28H,3,9-15H2,1-2,4-8H3,(H,26,29)/t17-,18+,19+,20-,21-,22+,24+/m1/s1
InChIKeyXVRKMYVBDZRVAQ-LUEZMJHUSA-N
XLogP2.95
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide?
The IUPAC name of (2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide (CID 89102258) is (2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide.
What is the SMILES notation for (2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide?
The canonical SMILES for (2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-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](CC)OCCCC)O1.
What is the InChIKey of (2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide?
The InChIKey is XVRKMYVBDZRVAQ-LUEZMJHUSA-N. The full InChI is InChI=1S/C25H47NO7/c1-9-11-12-32-17(10-2)14-21-25(5,6)20(27)15-19(33-21)24(31-8)26-23(29)22(28)18(30-7)13-16(3)4/h17-22,24,27-28H,3,9-15H2,1-2,4-8H3,(H,26,29)/t17-,18+,19+,20-,21-,22+,24+/m1/s1.
What are the key properties of (2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide?
(2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide has a molecular weight of 473.65 g/mol, XLogP of 2.95, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2R)-2-butoxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide is sourced from PubChem (CID 89102258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).