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

C25H46N2O2 — CID 21038138

IUPAC(2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)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@H]2C[C@H]1O
InChIInChI=1S/C25H46N2O2/c1-6-7-8-9-21(28)10-11-22-23-17-19(16-20(23)18-24(22)29)12-13-26-14-15-27(5)25(2,3)4/h10-11,16,20-24,26,28-29H,6-9,12-15,17-18H2,1-5H3/b11-10+/t20-,21-,22+,23-,24+/m0/s1
InChIKeyVVUKCOMYEXCRQQ-ARHYVFIKSA-N
MW406.66 g/mol
LogP4.14
Rot. Bonds12

About (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)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-[tert-butyl(methyl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038138) has the molecular formula C25H46N2O2 and a molecular weight of 406.66 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)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-[tert-butyl(methyl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038138
Molecular FormulaC25H46N2O2
Molecular Weight406.66 g/mol
Exact Mass406.36
IUPAC Name(2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)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@H]2C[C@H]1O
InChIInChI=1S/C25H46N2O2/c1-6-7-8-9-21(28)10-11-22-23-17-19(16-20(23)18-24(22)29)12-13-26-14-15-27(5)25(2,3)4/h10-11,16,20-24,26,28-29H,6-9,12-15,17-18H2,1-5H3/b11-10+/t20-,21-,22+,23-,24+/m0/s1
InChIKeyVVUKCOMYEXCRQQ-ARHYVFIKSA-N
XLogP4.14
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 54.14
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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Related Compounds

2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide
CID 21039375
(2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91234132
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyhept-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039095
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-3-hydroxyhept-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039053
(2R,3R,3aS,6aS)-5-[6-[tert-butyl(methyl)amino]hexyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039259
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90874261
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038948
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
(2R,3R,3aS,6aS)-5-[5-[di(propan-2-yl)amino]pentyl]-3-[(3R)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91268888
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-1-morpholin-4-ylethanone
CID 91096356
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)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-[tert-butyl(methyl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038138) is (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)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-[tert-butyl(methyl)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-[tert-butyl(methyl)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@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is VVUKCOMYEXCRQQ-ARHYVFIKSA-N. The full InChI is InChI=1S/C25H46N2O2/c1-6-7-8-9-21(28)10-11-22-23-17-19(16-20(23)18-24(22)29)12-13-26-14-15-27(5)25(2,3)4/h10-11,16,20-24,26,28-29H,6-9,12-15,17-18H2,1-5H3/b11-10+/t20-,21-,22+,23-,24+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)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-[tert-butyl(methyl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 406.66 g/mol, XLogP of 4.14, 12 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-[tert-butyl(methyl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).