(2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C27H50N2O2 — CID 91341451

IUPAC(2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CNCCCN(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H50N2O2/c1-7-8-12-27(6,31)13-9-11-24-25-17-22(16-23(25)18-26(24)30)19-28-14-10-15-29(20(2)3)21(4)5/h9,11,16,20-21,23-26,28,30-31H,7-8,10,12-15,17-19H2,1-6H3/t23-,24+,25-,26+,27-/m0/s1
InChIKeyKUZONEAFLCZOKO-HYFAGJRRSA-N
MW434.71 g/mol
LogP4.92
Rot. Bonds14

About (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 91341451) has the molecular formula C27H50N2O2 and a molecular weight of 434.71 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID91341451
Molecular FormulaC27H50N2O2
Molecular Weight434.71 g/mol
Exact Mass434.39
IUPAC Name(2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CNCCCN(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H50N2O2/c1-7-8-12-27(6,31)13-9-11-24-25-17-22(16-23(25)18-26(24)30)19-28-14-10-15-29(20(2)3)21(4)5/h9,11,16,20-21,23-26,28,30-31H,7-8,10,12-15,17-19H2,1-6H3/t23-,24+,25-,26+,27-/m0/s1
InChIKeyKUZONEAFLCZOKO-HYFAGJRRSA-N
XLogP4.92
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.71
LogP ≤ 54.92
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

(2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039356
(2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90811087
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038957
(2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90967244
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide
CID 90862483
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide
CID 91272940
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-1-pyrrolidin-1-ylethanone
CID 91454254
(2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038413
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanamide
CID 91353679
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-ethylpentanamide
CID 91235088
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91349310
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038734

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 91341451) is (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CNCCCN(C(C)C)C(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is KUZONEAFLCZOKO-HYFAGJRRSA-N. The full InChI is InChI=1S/C27H50N2O2/c1-7-8-12-27(6,31)13-9-11-24-25-17-22(16-23(25)18-26(24)30)19-28-14-10-15-29(20(2)3)21(4)5/h9,11,16,20-21,23-26,28,30-31H,7-8,10,12-15,17-19H2,1-6H3/t23-,24+,25-,26+,27-/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 434.71 g/mol, XLogP of 4.92, 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-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91341451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).