3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide

C26H41NO4 — CID 91518277

IUPAC3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H](CC)CC[C@@H]23)C[C@](O)(OCCC(=O)N(C)C)C[C@@H]1O
InChIInChI=1S/C26H41NO4/c1-6-21-11-12-22-19(8-7-14-25(21,22)3)9-10-20-16-26(30,17-23(28)18(20)2)31-15-13-24(29)27(4)5/h9-10,21-23,28,30H,2,6-8,11-17H2,1,3-5H3/t21-,22-,23-,25+,26-/m0/s1
InChIKeyNUMZZDNGULCUMX-XCEQJGIUSA-N
MW431.62 g/mol
LogP4.36
Rot. Bonds6

About 3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide

3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide (PubChem CID 91518277) has the molecular formula C26H41NO4 and a molecular weight of 431.62 g/mol. Its IUPAC name is 3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide
PubChem CID91518277
Molecular FormulaC26H41NO4
Molecular Weight431.62 g/mol
Exact Mass431.30
IUPAC Name3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H](CC)CC[C@@H]23)C[C@](O)(OCCC(=O)N(C)C)C[C@@H]1O
InChIInChI=1S/C26H41NO4/c1-6-21-11-12-22-19(8-7-14-25(21,22)3)9-10-20-16-26(30,17-23(28)18(20)2)31-15-13-24(29)27(4)5/h9-10,21-23,28,30H,2,6-8,11-17H2,1,3-5H3/t21-,22-,23-,25+,26-/m0/s1
InChIKeyNUMZZDNGULCUMX-XCEQJGIUSA-N
XLogP4.36
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3S)-5-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-(4-ethyl-4-hydroxyhexyl)sulfanyl-4-methylidenecyclohexane-1,3-diol
CID 54221282
2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde
CID 89191868
(4E,7aR)-1-ethyl-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143647453
2-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-methyl-N-propan-2-ylacetamide
CID 91001915
4-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylbutane-1,3-dione
CID 123937715
(3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,1,3-triol
CID 88818597
2,2,4,4-tetramethylpentan-3-yl 2-[(1S,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxyacetate
CID 91103126
N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide
CID 91466507
(5E)-5-[(2Z)-2-[(1S,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59966631
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 24744036
[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate
CID 10194959
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-(1,1-dihydroxyethyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 56626217

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide?
The IUPAC name of 3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide (CID 91518277) is 3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide is C=C1C(=CC=C2CCC[C@]3(C)[C@@H](CC)CC[C@@H]23)C[C@](O)(OCCC(=O)N(C)C)C[C@@H]1O.
What is the InChIKey of 3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide?
The InChIKey is NUMZZDNGULCUMX-XCEQJGIUSA-N. The full InChI is InChI=1S/C26H41NO4/c1-6-21-11-12-22-19(8-7-14-25(21,22)3)9-10-20-16-26(30,17-23(28)18(20)2)31-15-13-24(29)27(4)5/h9-10,21-23,28,30H,2,6-8,11-17H2,1,3-5H3/t21-,22-,23-,25+,26-/m0/s1.
What are the key properties of 3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide?
3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide has a molecular weight of 431.62 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5S)-3-[2-[(1S,3aS,7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N,N-dimethylpropanamide is sourced from PubChem (CID 91518277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).