(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C27H41NO2 — CID 21039186

IUPAC(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCCNc3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H41NO2/c1-2-3-6-14-24(29)15-16-25-26-19-21(18-22(26)20-27(25)30)11-7-5-10-17-28-23-12-8-4-9-13-23/h4,8-9,12-13,15-16,18,22,24-30H,2-3,5-7,10-11,14,17,19-20H2,1H3/b16-15+/t22-,24-,25+,26-,27+/m0/s1
InChIKeyKSJKTAAFUPEJEO-JSRPGYQQSA-N
MW411.63 g/mol
LogP6.10
Rot. Bonds13

About (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21039186) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21039186
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCCNc3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H41NO2/c1-2-3-6-14-24(29)15-16-25-26-19-21(18-22(26)20-27(25)30)11-7-5-10-17-28-23-12-8-4-9-13-23/h4,8-9,12-13,15-16,18,22,24-30H,2-3,5-7,10-11,14,17,19-20H2,1H3/b16-15+/t22-,24-,25+,26-,27+/m0/s1
InChIKeyKSJKTAAFUPEJEO-JSRPGYQQSA-N
XLogP6.10
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21039186) is (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCCNc3ccccc3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is KSJKTAAFUPEJEO-JSRPGYQQSA-N. The full InChI is InChI=1S/C27H41NO2/c1-2-3-6-14-24(29)15-16-25-26-19-21(18-22(26)20-27(25)30)11-7-5-10-17-28-23-12-8-4-9-13-23/h4,8-9,12-13,15-16,18,22,24-30H,2-3,5-7,10-11,14,17,19-20H2,1H3/b16-15+/t22-,24-,25+,26-,27+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 411.63 g/mol, XLogP of 6.10, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21039186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).