(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide

C24H39NO6S — CID 70517594

IUPAC(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide
SMILESCCCC1CCC([C@H](O)/C=C/[C@H]2C(=O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)NS(C)(=O)=O)C1
InChIInChI=1S/C24H39NO6S/c1-3-8-17-11-12-18(15-17)21(26)14-13-20-19(22(27)16-23(20)28)9-6-4-5-7-10-24(29)25-32(2,30)31/h4,6,13-14,17-22,26-27H,3,5,7-12,15-16H2,1-2H3,(H,25,29)/b6-4-,14-13+/t17?,18?,19-,20-,21-,22+/m1/s1
InChIKeyPBLQCBVYYKTIPL-VFZFRXFJSA-N
MW469.64 g/mol
LogP2.88
Rot. Bonds12

About (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide

(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide (PubChem CID 70517594) has the molecular formula C24H39NO6S and a molecular weight of 469.64 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide
PubChem CID70517594
Molecular FormulaC24H39NO6S
Molecular Weight469.64 g/mol
Exact Mass469.25
IUPAC Name(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide
SMILESCCCC1CCC([C@H](O)/C=C/[C@H]2C(=O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)NS(C)(=O)=O)C1
InChIInChI=1S/C24H39NO6S/c1-3-8-17-11-12-18(15-17)21(26)14-13-20-19(22(27)16-23(20)28)9-6-4-5-7-10-24(29)25-32(2,30)31/h4,6,13-14,17-22,26-27H,3,5,7-12,15-16H2,1-2H3,(H,25,29)/b6-4-,14-13+/t17?,18?,19-,20-,21-,22+/m1/s1
InChIKeyPBLQCBVYYKTIPL-VFZFRXFJSA-N
XLogP2.88
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 52.88
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'}

Analyze (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide with MolForge

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Related Compounds

(2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one
CID 70517957
7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 134688140
(Z)-7-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 51520481
7-[(1S,2S,5S)-5-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 139032027
(Z)-7-[(1S,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 52921991
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
CID 22803311
(E)-N-(2-hydroxyethyl)-7-[(2R)-5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enamide
CID 171042335
(Z)-7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide
CID 58654679
(E,5R)-5-hydroxy-7-[(1R,2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839979
(E,5S)-5-hydroxy-7-[(1S,2S,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839974
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70606608
N-cyclopropyl-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enamide
CID 146900881

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide?
The IUPAC name of (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide (CID 70517594) is (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide is CCCC1CCC([C@H](O)/C=C/[C@H]2C(=O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)NS(C)(=O)=O)C1.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide?
The InChIKey is PBLQCBVYYKTIPL-VFZFRXFJSA-N. The full InChI is InChI=1S/C24H39NO6S/c1-3-8-17-11-12-18(15-17)21(26)14-13-20-19(22(27)16-23(20)28)9-6-4-5-7-10-24(29)25-32(2,30)31/h4,6,13-14,17-22,26-27H,3,5,7-12,15-16H2,1-2H3,(H,25,29)/b6-4-,14-13+/t17?,18?,19-,20-,21-,22+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide?
(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide has a molecular weight of 469.64 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide is sourced from PubChem (CID 70517594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).