(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C26H48N2O2 — CID 21038121

IUPAC(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-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(CCNCCN(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H48N2O2/c1-6-7-8-9-23(29)10-11-24-25-17-21(16-22(25)18-26(24)30)12-13-27-14-15-28(19(2)3)20(4)5/h10-11,16,19-20,22-27,29-30H,6-9,12-15,17-18H2,1-5H3/b11-10+/t22-,23-,24+,25-,26+/m0/s1
InChIKeyVTIWFTSBEXIYEU-CIECMXFYSA-N
MW420.68 g/mol
LogP4.53
Rot. Bonds14

About (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038121) has the molecular formula C26H48N2O2 and a molecular weight of 420.68 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-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-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038121
Molecular FormulaC26H48N2O2
Molecular Weight420.68 g/mol
Exact Mass420.37
IUPAC Name(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-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(CCNCCN(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H48N2O2/c1-6-7-8-9-23(29)10-11-24-25-17-21(16-22(25)18-26(24)30)12-13-27-14-15-28(19(2)3)20(4)5/h10-11,16,19-20,22-27,29-30H,6-9,12-15,17-18H2,1-5H3/b11-10+/t22-,23-,24+,25-,26+/m0/s1
InChIKeyVTIWFTSBEXIYEU-CIECMXFYSA-N
XLogP4.53
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.68
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-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-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038121) is (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-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-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-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-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-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(CCNCCN(C(C)C)C(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is VTIWFTSBEXIYEU-CIECMXFYSA-N. The full InChI is InChI=1S/C26H48N2O2/c1-6-7-8-9-23(29)10-11-24-25-17-21(16-22(25)18-26(24)30)12-13-27-14-15-28(19(2)3)20(4)5/h10-11,16,19-20,22-27,29-30H,6-9,12-15,17-18H2,1-5H3/b11-10+/t22-,23-,24+,25-,26+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 420.68 g/mol, XLogP of 4.53, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).