(Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide

C25H39NO5 — CID 58223669

IUPAC(Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide
SMILESCC(/C=C/[C@H]1O[C@@H](C)C[C@@]2(CO2)[C@@H]1O)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\C(C)C)[C@@H](C)O1
InChIInChI=1S/C25H39NO5/c1-16(2)6-13-23(27)26-21-11-10-20(31-19(21)5)9-7-17(3)8-12-22-24(28)25(15-29-25)14-18(4)30-22/h6-8,12-13,16,18-22,24,28H,9-11,14-15H2,1-5H3,(H,26,27)/b12-8+,13-6-,17-7+/t18-,19+,20-,21+,22+,24+,25+/m0/s1
InChIKeyANSMJPVWTDSTJQ-UGWGCQECSA-N
MW433.59 g/mol
LogP3.45
Rot. Bonds7

About (Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide

(Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide (PubChem CID 58223669) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is (Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide
PubChem CID58223669
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name(Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide
SMILESCC(/C=C/[C@H]1O[C@@H](C)C[C@@]2(CO2)[C@@H]1O)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\C(C)C)[C@@H](C)O1
InChIInChI=1S/C25H39NO5/c1-16(2)6-13-23(27)26-21-11-10-20(31-19(21)5)9-7-17(3)8-12-22-24(28)25(15-29-25)14-18(4)30-22/h6-8,12-13,16,18-22,24,28H,9-11,14-15H2,1-5H3,(H,26,27)/b12-8+,13-6-,17-7+/t18-,19+,20-,21+,22+,24+,25+/m0/s1
InChIKeyANSMJPVWTDSTJQ-UGWGCQECSA-N
XLogP3.45
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide?
The IUPAC name of (Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide (CID 58223669) is (Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide.
What is the SMILES notation for (Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide?
The canonical SMILES for (Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide is CC(/C=C/[C@H]1O[C@@H](C)C[C@@]2(CO2)[C@@H]1O)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\C(C)C)[C@@H](C)O1.
What is the InChIKey of (Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide?
The InChIKey is ANSMJPVWTDSTJQ-UGWGCQECSA-N. The full InChI is InChI=1S/C25H39NO5/c1-16(2)6-13-23(27)26-21-11-10-20(31-19(21)5)9-7-17(3)8-12-22-24(28)25(15-29-25)14-18(4)30-22/h6-8,12-13,16,18-22,24,28H,9-11,14-15H2,1-5H3,(H,26,27)/b12-8+,13-6-,17-7+/t18-,19+,20-,21+,22+,24+,25+/m0/s1.
What are the key properties of (Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide?
(Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide has a molecular weight of 433.59 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide is sourced from PubChem (CID 58223669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).