(2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol

C29H52N2O — CID 57334260

IUPAC(2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
SMILESCC(C)=CCNCCCCN(CC=C(C)C)C[C@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
InChIInChI=1S/C29H52N2O/c1-22(2)14-18-30-17-9-10-19-31(20-15-23(3)4)21-25-24(5)11-12-26-28(6,7)27(32)13-16-29(25,26)8/h11,14-15,25-27,30,32H,9-10,12-13,16-21H2,1-8H3/t25-,26-,27-,29+/m0/s1
InChIKeyFXPDDUKAZLWMEK-PFWSVGDOSA-N
MW444.75 g/mol
LogP6.36
Rot. Bonds11

About (2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol

(2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol (PubChem CID 57334260) has the molecular formula C29H52N2O and a molecular weight of 444.75 g/mol. Its IUPAC name is (2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
PubChem CID57334260
Molecular FormulaC29H52N2O
Molecular Weight444.75 g/mol
Exact Mass444.41
IUPAC Name(2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
SMILESCC(C)=CCNCCCCN(CC=C(C)C)C[C@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
InChIInChI=1S/C29H52N2O/c1-22(2)14-18-30-17-9-10-19-31(20-15-23(3)4)21-25-24(5)11-12-26-28(6,7)27(32)13-16-29(25,26)8/h11,14-15,25-27,30,32H,9-10,12-13,16-21H2,1-8H3/t25-,26-,27-,29+/m0/s1
InChIKeyFXPDDUKAZLWMEK-PFWSVGDOSA-N
XLogP6.36
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol 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

(4aR,6S,8aS)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5-dimethyl-decahydro-isoquinolin-6-ol
CID 10593797
(4aS,6S,8aS)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5,8a-trimethyl-decahydro-isoquinolin-6-ol
CID 10642360
(4aR,6S,8aS)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5,8a-trimethyl-decahydro-isoquinolin-6-ol
CID 10689977
Hydroxylitracen 1
CID 169502235
(4aR,8S,10aR,12aR)-4a,7,7,10a,12a-pentamethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,6a,8,9,10,10b,11,12-dodecahydronaphtho[1,2-h]quinolin-8-ol
CID 44382402
(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(ethylamino)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46225818
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(propylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46225824
(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-(butylamino)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46225838
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(pentylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46225859
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(2-methylpropylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46225886
(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[2-(dimethylamino)ethylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46225899
(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[3-(dimethylamino)propylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46225912

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol?
The IUPAC name of (2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol (CID 57334260) is (2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol.
What is the SMILES notation for (2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol?
The canonical SMILES for (2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol is CC(C)=CCNCCCCN(CC=C(C)C)C[C@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C.
What is the InChIKey of (2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol?
The InChIKey is FXPDDUKAZLWMEK-PFWSVGDOSA-N. The full InChI is InChI=1S/C29H52N2O/c1-22(2)14-18-30-17-9-10-19-31(20-15-23(3)4)21-25-24(5)11-12-26-28(6,7)27(32)13-16-29(25,26)8/h11,14-15,25-27,30,32H,9-10,12-13,16-21H2,1-8H3/t25-,26-,27-,29+/m0/s1.
What are the key properties of (2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol?
(2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol has a molecular weight of 444.75 g/mol, XLogP of 6.36, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol is sourced from PubChem (CID 57334260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).