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

C24H39NO6S — CID 57313963

IUPAC5-[(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
SMILESCC#CCC(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/C24H39NO6S/c1-5-6-9-17(4)21(26)13-12-19-20-14-18(31-23(20)15-22(19)27)10-7-8-11-24(28)25-32(29,30)16(2)3/h12-13,16-23,26-27H,7-11,14-15H2,1-4H3,(H,25,28)/t17?,18-,19-,20-,21-,22-,23+/m1/s1
InChIKeySDXSWURUHGJWRC-WPUOFKJMSA-N
MW469.64 g/mol
LogP2.52
Rot. Bonds11

About 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

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 (PubChem CID 57313963) has the molecular formula C24H39NO6S and a molecular weight of 469.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID57313963
Molecular FormulaC24H39NO6S
Molecular Weight469.64 g/mol
Exact Mass469.25
IUPAC Name5-[(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
SMILESCC#CCC(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/C24H39NO6S/c1-5-6-9-17(4)21(26)13-12-19-20-14-18(31-23(20)15-22(19)27)10-7-8-11-24(28)25-32(29,30)16(2)3/h12-13,16-23,26-27H,7-11,14-15H2,1-4H3,(H,25,28)/t17?,18-,19-,20-,21-,22-,23+/m1/s1
InChIKeySDXSWURUHGJWRC-WPUOFKJMSA-N
XLogP2.52
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 52.52
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-[(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 with MolForge

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Related Compounds

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
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
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-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 90768168
(5E)-5-[(3aS,4R,5S,6aR)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 95065604
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 178183952
5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 76667092
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide
CID 91125764
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
(5Z)-5-[(3aR,4S,5S,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-(3,5-dichloro-4-hydroxyphenyl)pentanamide
CID 99940742
(5Z)-5-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-(3,5-dichloro-4-hydroxyphenyl)pentanamide
CID 129460219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CCC(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-[(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?
The InChIKey is SDXSWURUHGJWRC-WPUOFKJMSA-N. The full InChI is InChI=1S/C24H39NO6S/c1-5-6-9-17(4)21(26)13-12-19-20-14-18(31-23(20)15-22(19)27)10-7-8-11-24(28)25-32(29,30)16(2)3/h12-13,16-23,26-27H,7-11,14-15H2,1-4H3,(H,25,28)/t17?,18-,19-,20-,21-,22-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 469.64 g/mol, XLogP of 2.52, 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-[(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 is sourced from PubChem (CID 57313963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).