5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide

C25H41NO6S — CID 22810219

IUPAC5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide
SMILESCC#CCC(C)(C)[C@H](O)/C=C/[C@@H]1[C@H]2C[C@@H](CCCCC(=O)NS(=O)(=O)C(C)C)O[C@H]2C[C@H]1O
InChIInChI=1S/C25H41NO6S/c1-6-7-14-25(4,5)23(28)13-12-19-20-15-18(32-22(20)16-21(19)27)10-8-9-11-24(29)26-33(30,31)17(2)3/h12-13,17-23,27-28H,8-11,14-16H2,1-5H3,(H,26,29)/b13-12+/t18-,19-,20-,21-,22+,23-/m1/s1
InChIKeyWKVZANLLCGDDPP-PLVUFHDJSA-N
MW483.67 g/mol
LogP2.91
Rot. Bonds11

About 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide

5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide (PubChem CID 22810219) has the molecular formula C25H41NO6S and a molecular weight of 483.67 g/mol. Its IUPAC name is 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide.

Molecular Properties

Compound Name5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide
PubChem CID22810219
Molecular FormulaC25H41NO6S
Molecular Weight483.67 g/mol
Exact Mass483.27
IUPAC Name5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide
SMILESCC#CCC(C)(C)[C@H](O)/C=C/[C@@H]1[C@H]2C[C@@H](CCCCC(=O)NS(=O)(=O)C(C)C)O[C@H]2C[C@H]1O
InChIInChI=1S/C25H41NO6S/c1-6-7-14-25(4,5)23(28)13-12-19-20-15-18(32-22(20)16-21(19)27)10-8-9-11-24(29)26-33(30,31)17(2)3/h12-13,17-23,27-28H,8-11,14-16H2,1-5H3,(H,26,29)/b13-12+/t18-,19-,20-,21-,22+,23-/m1/s1
InChIKeyWKVZANLLCGDDPP-PLVUFHDJSA-N
XLogP2.91
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.67
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide with MolForge

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Related Compounds

5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide
CID 57313963
5-[(2S,3aR,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 22810252
5-[(2S,3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4,4,7-trimethylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 22810270
5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 57060919
methyl 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 57063840
5-[(2S,3aR,4R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-3-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoic acid
CID 22810203
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 70531867
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038695
(2S,3aR,4R,5R,6aS)-2-[5-(dimethylamino)pentyl]-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
CID 90882469
methyl 5-[(2R,3aR,4R,5R,6aS)-5-acetyloxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 57171276
5-[(2S,3aR,4S,5R,6aS)-5-methyl-4-[(3R)-3,4,4-trimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentaneperoxoic acid
CID 57316596
7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54379295

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide?
The IUPAC name of 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide (CID 22810219) is 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide.
What is the SMILES notation for 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide?
The canonical SMILES for 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide is CC#CCC(C)(C)[C@H](O)/C=C/[C@@H]1[C@H]2C[C@@H](CCCCC(=O)NS(=O)(=O)C(C)C)O[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide?
The InChIKey is WKVZANLLCGDDPP-PLVUFHDJSA-N. The full InChI is InChI=1S/C25H41NO6S/c1-6-7-14-25(4,5)23(28)13-12-19-20-15-18(32-22(20)16-21(19)27)10-8-9-11-24(29)26-33(30,31)17(2)3/h12-13,17-23,27-28H,8-11,14-16H2,1-5H3,(H,26,29)/b13-12+/t18-,19-,20-,21-,22+,23-/m1/s1.
What are the key properties of 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide?
5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide has a molecular weight of 483.67 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-N-propan-2-ylsulfonylpentanamide is sourced from PubChem (CID 22810219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).