[(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

C30H43N3O6 — CID 10119714

IUPAC[(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
SMILESC=C1CCC2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1CC(NCCCn1ccnc1)C1=CCOC1=O
InChIInChI=1S/C30H43N3O6/c1-20-7-8-26-29(4,11-9-27(39-22(3)35)30(26,5)18-38-21(2)34)24(20)17-25(23-10-16-37-28(23)36)32-12-6-14-33-15-13-31-19-33/h10,13,15,19,24-27,32H,1,6-9,11-12,14,16-18H2,2-5H3/t24-,25?,26?,27+,29+,30-/m0/s1
InChIKeyADTXPYIXQFIIMC-VBAXJMGSSA-N
MW541.69 g/mol
LogP3.99
Rot. Bonds11

About [(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

[(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (PubChem CID 10119714) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is [(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
PubChem CID10119714
Molecular FormulaC30H43N3O6
Molecular Weight541.69 g/mol
Exact Mass541.32
IUPAC Name[(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
SMILESC=C1CCC2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1CC(NCCCn1ccnc1)C1=CCOC1=O
InChIInChI=1S/C30H43N3O6/c1-20-7-8-26-29(4,11-9-27(39-22(3)35)30(26,5)18-38-21(2)34)24(20)17-25(23-10-16-37-28(23)36)32-12-6-14-33-15-13-31-19-33/h10,13,15,19,24-27,32H,1,6-9,11-12,14,16-18H2,2-5H3/t24-,25?,26?,27+,29+,30-/m0/s1
InChIKeyADTXPYIXQFIIMC-VBAXJMGSSA-N
XLogP3.99
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,4aR,5S,8aS)-2-acetyloxy-5-[(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 124833082
7-[4-[2-[(1R,4aS,5R,6R,8aS)-6-acetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 155809097
4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 20592887
methyl 2-[[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]amino]propanoate
CID 59070391
(4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 59741084
4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-[(2-chlorophenyl)methylamino]ethyl]-2H-furan-5-one
CID 59741081
4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2H-tetrazol-5-ylamino)ethyl]-2H-furan-5-one
CID 59070364
[(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 57395002
[(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate
CID 101127099
4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 118122345
4-[(1S)-2-[(4aR,6aS,7R,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-hydroxyethyl]-2H-furan-5-one
CID 101362366
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 163060576

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (CID 10119714) is [(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is C=C1CCC2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1CC(NCCCn1ccnc1)C1=CCOC1=O.
What is the InChIKey of [(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
The InChIKey is ADTXPYIXQFIIMC-VBAXJMGSSA-N. The full InChI is InChI=1S/C30H43N3O6/c1-20-7-8-26-29(4,11-9-27(39-22(3)35)30(26,5)18-38-21(2)34)24(20)17-25(23-10-16-37-28(23)36)32-12-6-14-33-15-13-31-19-33/h10,13,15,19,24-27,32H,1,6-9,11-12,14,16-18H2,2-5H3/t24-,25?,26?,27+,29+,30-/m0/s1.
What are the key properties of [(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?
[(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate has a molecular weight of 541.69 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,5S)-2-acetyloxy-5-[2-(3-imidazol-1-ylpropylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 10119714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).