[(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

C32H45NO4 — CID 90423686

IUPAC[(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
SMILESC=C1CC[C@H]2[C@H](CN3CCc4ccccc43)[C@@H]([C@@]3(C)CC[C@H](OC(C)=O)C[C@@H]3COC(C)=O)CC[C@]12C
InChIInChI=1S/C32H45NO4/c1-21-10-11-28-27(19-33-17-14-24-8-6-7-9-30(24)33)29(13-16-31(21,28)4)32(5)15-12-26(37-23(3)35)18-25(32)20-36-22(2)34/h6-9,25-29H,1,10-20H2,2-5H3/t25-,26+,27+,28+,29+,31-,32+/m1/s1
InChIKeyPPZPDFWJWABIEJ-NEGDUPRSSA-N
MW507.72 g/mol
LogP6.35
Rot. Bonds6

About [(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

[(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 (PubChem CID 90423686) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90423686
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name[(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
SMILESC=C1CC[C@H]2[C@H](CN3CCc4ccccc43)[C@@H]([C@@]3(C)CC[C@H](OC(C)=O)C[C@@H]3COC(C)=O)CC[C@]12C
InChIInChI=1S/C32H45NO4/c1-21-10-11-28-27(19-33-17-14-24-8-6-7-9-30(24)33)29(13-16-31(21,28)4)32(5)15-12-26(37-23(3)35)18-25(32)20-36-22(2)34/h6-9,25-29H,1,10-20H2,2-5H3/t25-,26+,27+,28+,29+,31-,32+/m1/s1
InChIKeyPPZPDFWJWABIEJ-NEGDUPRSSA-N
XLogP6.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@H]2[C@H](CN3CCc4ccccc43)[C@@H]([C@@]3(C)CC[C@H](OC(C)=O)C[C@@H]3COC(C)=O)CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is PPZPDFWJWABIEJ-NEGDUPRSSA-N. The full InChI is InChI=1S/C32H45NO4/c1-21-10-11-28-27(19-33-17-14-24-8-6-7-9-30(24)33)29(13-16-31(21,28)4)32(5)15-12-26(37-23(3)35)18-25(32)20-36-22(2)34/h6-9,25-29H,1,10-20H2,2-5H3/t25-,26+,27+,28+,29+,31-,32+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 507.72 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90423686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).