(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

C24H43NO2 — CID 11259565

IUPAC(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2[C@@H](O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CC(N)CC(C)C)CC[C@@]12C
InChIInChI=1S/C24H43NO2/c1-15(2)12-18(25)13-17-14-19(26)8-10-24(17,5)21-9-11-23(4)16(3)6-7-20(23)22(21)27/h15,17-22,26-27H,3,6-14,25H2,1-2,4-5H3/t17-,18?,19-,20?,21?,22+,23-,24-/m0/s1
InChIKeyPISIFEQPYACWIO-BFIVHLMSSA-N
MW377.61 g/mol
LogP4.66
Rot. Bonds5

About (4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 11259565) has the molecular formula C24H43NO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is (4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.

Molecular Properties

Compound Name(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
PubChem CID11259565
Molecular FormulaC24H43NO2
Molecular Weight377.61 g/mol
Exact Mass377.33
IUPAC Name(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2[C@@H](O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CC(N)CC(C)C)CC[C@@]12C
InChIInChI=1S/C24H43NO2/c1-15(2)12-18(25)13-17-14-19(26)8-10-24(17,5)21-9-11-23(4)16(3)6-7-20(23)22(21)27/h15,17-22,26-27H,3,6-14,25H2,1-2,4-5H3/t17-,18?,19-,20?,21?,22+,23-,24-/m0/s1
InChIKeyPISIFEQPYACWIO-BFIVHLMSSA-N
XLogP4.66
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.61
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol with MolForge

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Related Compounds

azanium;(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-2-cyclohexylethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;acetate
CID 11375057
5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838188
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
(4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane
CID 142951380
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylazanium
CID 140760677
(4S,7aR)-5-[(1S,2S,4S)-2-[(furan-2-ylmethylamino)methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 11155515
2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide
CID 90423369
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,7-triol
CID 130227125
(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethoxy)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 122536963
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[(cyclopropylmethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 90423729
4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 66838133
bis((1S,3S,4R)-4-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(cyclopentylamino)methyl]-4-methylcyclohexan-1-ol);methane
CID 161004736

Frequently Asked Questions

What is the IUPAC name of (4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The IUPAC name of (4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 11259565) is (4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.
What is the SMILES notation for (4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The canonical SMILES for (4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is C=C1CCC2[C@@H](O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CC(N)CC(C)C)CC[C@@]12C.
What is the InChIKey of (4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The InChIKey is PISIFEQPYACWIO-BFIVHLMSSA-N. The full InChI is InChI=1S/C24H43NO2/c1-15(2)12-18(25)13-17-14-19(26)8-10-24(17,5)21-9-11-23(4)16(3)6-7-20(23)22(21)27/h15,17-22,26-27H,3,6-14,25H2,1-2,4-5H3/t17-,18?,19-,20?,21?,22+,23-,24-/m0/s1.
What are the key properties of (4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol has a molecular weight of 377.61 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 11259565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).