(1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

C28H35NO — CID 155557479

IUPAC(1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESC=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1cccc(N)c1
InChIInChI=1S/C28H35NO/c1-3-4-5-7-13-23-19-25-26(30)16-17-28(25,20(2)21-11-8-6-9-12-21)27(23)22-14-10-15-24(29)18-22/h6,8-12,14-15,18,25-26,30H,2-5,7,13,16-17,19,29H2,1H3/t25-,26+,28-/m0/s1
InChIKeyJRHUBWCWSLWNLG-REUBFRLUSA-N
MW401.59 g/mol
LogP6.87
Rot. Bonds8

About (1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol

(1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (PubChem CID 155557479) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is (1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
PubChem CID155557479
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Name(1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESC=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1cccc(N)c1
InChIInChI=1S/C28H35NO/c1-3-4-5-7-13-23-19-25-26(30)16-17-28(25,20(2)21-11-8-6-9-12-21)27(23)22-14-10-15-24(29)18-22/h6,8-12,14-15,18,25-26,30H,2-5,7,13,16-17,19,29H2,1H3/t25-,26+,28-/m0/s1
InChIKeyJRHUBWCWSLWNLG-REUBFRLUSA-N
XLogP6.87
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,13S,14S,17S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 13772403
4-Aminoestra-1,3,5(10)-trien-17beta-ol
CID 13371421
(8R,9S,13S,14S,17S)-3-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 259884
(8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 14558964
(8R,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 53325149
(8R,9S,13S,14S)-4-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 53321208
(1R,3aR,6aR)-4-(3-amino-5-fluorophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155510987
(1R,3aR,6aR)-4-(5-amino-2-fluorophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155529838
(1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155552135
[2-(5-Amino-2-fluorophenyl)-2-methylcyclohexyl]methanol
CID 68354085
4-(5-amino-2-fluorophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 135329226
(1R,3aR)-4-(3-amino-5-fluorophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 153312830

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The IUPAC name of (1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (CID 155557479) is (1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.
What is the SMILES notation for (1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The canonical SMILES for (1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1cccc(N)c1.
What is the InChIKey of (1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The InChIKey is JRHUBWCWSLWNLG-REUBFRLUSA-N. The full InChI is InChI=1S/C28H35NO/c1-3-4-5-7-13-23-19-25-26(30)16-17-28(25,20(2)21-11-8-6-9-12-21)27(23)22-14-10-15-24(29)18-22/h6,8-12,14-15,18,25-26,30H,2-5,7,13,16-17,19,29H2,1H3/t25-,26+,28-/m0/s1.
What are the key properties of (1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
(1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol has a molecular weight of 401.59 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aR)-4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is sourced from PubChem (CID 155557479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).