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

C29H37NO — CID 155552135

IUPAC(1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-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)=C2c1cc(N)ccc1C
InChIInChI=1S/C29H37NO/c1-4-5-6-8-13-23-18-26-27(31)16-17-29(26,21(3)22-11-9-7-10-12-22)28(23)25-19-24(30)15-14-20(25)2/h7,9-12,14-15,19,26-27,31H,3-6,8,13,16-18,30H2,1-2H3/t26-,27+,29-/m0/s1
InChIKeyZVVLLXKVWXPFME-GKRYNVPLSA-N
MW415.62 g/mol
LogP7.18
Rot. Bonds8

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

(1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (PubChem CID 155552135) has the molecular formula C29H37NO and a molecular weight of 415.62 g/mol. Its IUPAC name is (1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
PubChem CID155552135
Molecular FormulaC29H37NO
Molecular Weight415.62 g/mol
Exact Mass415.29
IUPAC Name(1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-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)=C2c1cc(N)ccc1C
InChIInChI=1S/C29H37NO/c1-4-5-6-8-13-23-18-26-27(31)16-17-29(26,21(3)22-11-9-7-10-12-22)28(23)25-19-24(30)15-14-20(25)2/h7,9-12,14-15,19,26-27,31H,3-6,8,13,16-18,30H2,1-2H3/t26-,27+,29-/m0/s1
InChIKeyZVVLLXKVWXPFME-GKRYNVPLSA-N
XLogP7.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 57.18
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-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155557479
4-(4-Amino-5-fluoro-2-methylphenyl)cyclohexan-1-ol
CID 68340521
3-[4-Amino-2-(fluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 90443269
4-(5-amino-2-fluorophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 135329226

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The IUPAC name of (1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (CID 155552135) is (1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.
What is the SMILES notation for (1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The canonical SMILES for (1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-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)=C2c1cc(N)ccc1C.
What is the InChIKey of (1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The InChIKey is ZVVLLXKVWXPFME-GKRYNVPLSA-N. The full InChI is InChI=1S/C29H37NO/c1-4-5-6-8-13-23-18-26-27(31)16-17-29(26,21(3)22-11-9-7-10-12-22)28(23)25-19-24(30)15-14-20(25)2/h7,9-12,14-15,19,26-27,31H,3-6,8,13,16-18,30H2,1-2H3/t26-,27+,29-/m0/s1.
What are the key properties of (1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
(1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol has a molecular weight of 415.62 g/mol, XLogP of 7.18, 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-(5-amino-2-methylphenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is sourced from PubChem (CID 155552135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).