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

C27H41NO4 — CID 91001915

IUPAC2-[(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
SMILESC=C1C(=CC=C2CCC[C@]3(C)C(CC)=CCC23)CC(O)(OCC(=O)N(C)C(C)C)C[C@@H]1O
InChIInChI=1S/C27H41NO4/c1-7-22-12-13-23-20(9-8-14-26(22,23)5)10-11-21-15-27(31,16-24(29)19(21)4)32-17-25(30)28(6)18(2)3/h10-12,18,23-24,29,31H,4,7-9,13-17H2,1-3,5-6H3/t23?,24-,26+,27?/m0/s1
InChIKeyAVZJZGCGDVQPAE-ZRKUTJMGSA-N
MW443.63 g/mol
LogP4.67
Rot. Bonds6

About 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

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 (PubChem CID 91001915) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID91001915
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name2-[(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
SMILESC=C1C(=CC=C2CCC[C@]3(C)C(CC)=CCC23)CC(O)(OCC(=O)N(C)C(C)C)C[C@@H]1O
InChIInChI=1S/C27H41NO4/c1-7-22-12-13-23-20(9-8-14-26(22,23)5)10-11-21-15-27(31,16-24(29)19(21)4)32-17-25(30)28(6)18(2)3/h10-12,18,23-24,29,31H,4,7-9,13-17H2,1-3,5-6H3/t23?,24-,26+,27?/m0/s1
InChIKeyAVZJZGCGDVQPAE-ZRKUTJMGSA-N
XLogP4.67
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(1S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-3-methylbutane-2-thione
CID 91114191
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
trans-(1S,3S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-[(2S,3S)-2-hydroxy-3-methylpentoxy]-4-methylidenecyclohexane-1,3-diol
CID 91051196
2-adamantyl 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 90893897
4-methylheptan-4-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 90708047
2-methylhexan-2-yl 2-[(1S)-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 91083764
tert-butyl 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]sulfanylacetate
CID 91110916
tert-butyl 4-[(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]sulfanylbutanoate
CID 91545534
N-[(1R,5S)-3-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexyl]oxy-N-propan-2-ylacetamide
CID 91239665
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
3-methylpentan-3-yl 2-[[(4Z)-4-[(2E)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]methoxy]acetate
CID 10182940

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CCC23)CC(O)(OCC(=O)N(C)C(C)C)C[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is AVZJZGCGDVQPAE-ZRKUTJMGSA-N. The full InChI is InChI=1S/C27H41NO4/c1-7-22-12-13-23-20(9-8-14-26(22,23)5)10-11-21-15-27(31,16-24(29)19(21)4)32-17-25(30)28(6)18(2)3/h10-12,18,23-24,29,31H,4,7-9,13-17H2,1-3,5-6H3/t23?,24-,26+,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 443.63 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91001915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).