(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate

C33H45NO6S — CID 6917694

IUPAC(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC[C@](C)(O)CS[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H45NO6S/c1-3-4-12-21-33(2,39)23-41-31-27(28(35)22-29(31)36)15-10-5-6-11-16-30(37)40-26-19-17-25(18-20-26)34-32(38)24-13-8-7-9-14-24/h7-9,13-14,17-20,27,29,31,36,39H,3-6,10-12,15-16,21-23H2,1-2H3,(H,34,38)/t27-,29+,31+,33-/m0/s1
InChIKeyDRWKZQHXBXCXEO-ATUMEVGTSA-N
MW583.79 g/mol
LogP6.57
Rot. Bonds17

About (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate

(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate (PubChem CID 6917694) has the molecular formula C33H45NO6S and a molecular weight of 583.79 g/mol. Its IUPAC name is (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Name(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate
PubChem CID6917694
Molecular FormulaC33H45NO6S
Molecular Weight583.79 g/mol
Exact Mass583.30
IUPAC Name(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC[C@](C)(O)CS[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H45NO6S/c1-3-4-12-21-33(2,39)23-41-31-27(28(35)22-29(31)36)15-10-5-6-11-16-30(37)40-26-19-17-25(18-20-26)34-32(38)24-13-8-7-9-14-24/h7-9,13-14,17-20,27,29,31,36,39H,3-6,10-12,15-16,21-23H2,1-2H3,(H,34,38)/t27-,29+,31+,33-/m0/s1
InChIKeyDRWKZQHXBXCXEO-ATUMEVGTSA-N
XLogP6.57
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.79
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate
CID 70552853
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate
CID 154086847
[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium
CID 88754434
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate
CID 70590110
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate (CID 6917694) is (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate is CCCCC[C@](C)(O)CS[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)Oc1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate?
The InChIKey is DRWKZQHXBXCXEO-ATUMEVGTSA-N. The full InChI is InChI=1S/C33H45NO6S/c1-3-4-12-21-33(2,39)23-41-31-27(28(35)22-29(31)36)15-10-5-6-11-16-30(37)40-26-19-17-25(18-20-26)34-32(38)24-13-8-7-9-14-24/h7-9,13-14,17-20,27,29,31,36,39H,3-6,10-12,15-16,21-23H2,1-2H3,(H,34,38)/t27-,29+,31+,33-/m0/s1.
What are the key properties of (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate?
(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate has a molecular weight of 583.79 g/mol, XLogP of 6.57, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 6917694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).