[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate

C25H39NO5 — CID 123708988

IUPAC[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate
SMILESC=C1CCC2C(OC(C)=O)C(C3(C)CCC(OC(C)=O)CC3CCC(N)=O)CCC12C
InChIInChI=1S/C25H39NO5/c1-15-6-8-20-23(31-17(3)28)21(11-13-24(15,20)4)25(5)12-10-19(30-16(2)27)14-18(25)7-9-22(26)29/h18-21,23H,1,6-14H2,2-5H3,(H2,26,29)
InChIKeyYWTNAFGEBOXQPD-UHFFFAOYSA-N
MW433.59 g/mol
LogP4.30
Rot. Bonds6

About [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate

[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate (PubChem CID 123708988) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate
PubChem CID123708988
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate
SMILESC=C1CCC2C(OC(C)=O)C(C3(C)CCC(OC(C)=O)CC3CCC(N)=O)CCC12C
InChIInChI=1S/C25H39NO5/c1-15-6-8-20-23(31-17(3)28)21(11-13-24(15,20)4)25(5)12-10-19(30-16(2)27)14-18(25)7-9-22(26)29/h18-21,23H,1,6-14H2,2-5H3,(H2,26,29)
InChIKeyYWTNAFGEBOXQPD-UHFFFAOYSA-N
XLogP4.30
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate with MolForge

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Related Compounds

[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-cyanoethyl)-4-methylcyclohexyl] acetate
CID 123934059
[3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexyl] acetate
CID 76726098
[5-acetyloxy-2-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
CID 76726212
[(3S,6R,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 160621845
[(3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-propylcyclohexyl] acetate
CID 122536997
[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
CID 90424569
[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
CID 90423435
[(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate
CID 147607440
[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-imidazol-1-ylethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
CID 90423844
[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(2,3-dihydroindol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-acetyloxy-2-methylcyclohexyl]methyl acetate
CID 90423686
[(7aS)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(1S,3S,4R)-4-[(4S,7aS)-4-hydroxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 159347701
[5-acetyloxy-2-[4-(aminomethyl)-1-(difluoromethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methylcyclohexyl]methyl acetate
CID 76726187

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate?
The IUPAC name of [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate (CID 123708988) is [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate.
What is the SMILES notation for [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate?
The canonical SMILES for [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate is C=C1CCC2C(OC(C)=O)C(C3(C)CCC(OC(C)=O)CC3CCC(N)=O)CCC12C.
What is the InChIKey of [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate?
The InChIKey is YWTNAFGEBOXQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO5/c1-15-6-8-20-23(31-17(3)28)21(11-13-24(15,20)4)25(5)12-10-19(30-16(2)27)14-18(25)7-9-22(26)29/h18-21,23H,1,6-14H2,2-5H3,(H2,26,29).
What are the key properties of [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate?
[4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate has a molecular weight of 433.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetyloxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(3-amino-3-oxopropyl)-4-methylcyclohexyl] acetate is sourced from PubChem (CID 123708988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).