(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

C28H35Cl2NO4 — CID 99940742

IUPAC(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
SMILESCC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@@H]2C/C(=C\CCCC(=O)Nc3cc(Cl)c(O)c(Cl)c3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C28H35Cl2NO4/c1-3-4-7-17(2)25(32)11-10-21-22-13-18(12-19(22)14-26(21)33)8-5-6-9-27(34)31-20-15-23(29)28(35)24(30)16-20/h8,10-11,15-17,19,21-22,25-26,32-33,35H,5-7,9,12-14H2,1-2H3,(H,31,34)/b11-10+,18-8-/t17-,19+,21+,22-,25-,26+/m1/s1
InChIKeyBFTTYAJXQKONFL-KIFMXEPESA-N
MW520.50 g/mol
LogP6.11
Rot. Bonds9

About (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

(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 (PubChem CID 99940742) has the molecular formula C28H35Cl2NO4 and a molecular weight of 520.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99940742
Molecular FormulaC28H35Cl2NO4
Molecular Weight520.50 g/mol
Exact Mass519.19
IUPAC Name(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
SMILESCC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@@H]2C/C(=C\CCCC(=O)Nc3cc(Cl)c(O)c(Cl)c3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C28H35Cl2NO4/c1-3-4-7-17(2)25(32)11-10-21-22-13-18(12-19(22)14-26(21)33)8-5-6-9-27(34)31-20-15-23(29)28(35)24(30)16-20/h8,10-11,15-17,19,21-22,25-26,32-33,35H,5-7,9,12-14H2,1-2H3,(H,31,34)/b11-10+,18-8-/t17-,19+,21+,22-,25-,26+/m1/s1
InChIKeyBFTTYAJXQKONFL-KIFMXEPESA-N
XLogP6.11
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(5E)-N-(3,5-dichloro-4-hydroxyphenyl)-5-[5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanamide
CID 20839261
(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
tert-butyl 2-[(2E)-2-[(3aS,4R,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]ethoxy]acetate
CID 101383700
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828405
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N-phenylbutanamide
CID 91115239
5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide
CID 91065332
5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54291362
methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
CID 21038468
methyl 5-[(3aS,5R,6aS)-5-iodophosphanyloxy-4-[(E)-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208521
methyl (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 12879965
4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-N-propylbutanamide
CID 90945604
potassium 4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 71515442

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@@H]2C/C(=C\CCCC(=O)Nc3cc(Cl)c(O)c(Cl)c3)C[C@H]2C[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is BFTTYAJXQKONFL-KIFMXEPESA-N. The full InChI is InChI=1S/C28H35Cl2NO4/c1-3-4-7-17(2)25(32)11-10-21-22-13-18(12-19(22)14-26(21)33)8-5-6-9-27(34)31-20-15-23(29)28(35)24(30)16-20/h8,10-11,15-17,19,21-22,25-26,32-33,35H,5-7,9,12-14H2,1-2H3,(H,31,34)/b11-10+,18-8-/t17-,19+,21+,22-,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.50 g/mol, XLogP of 6.11, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99940742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).