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

C28H52N2O2 — CID 21038122

IUPAC(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@H](C)C[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/C28H52N2O2/c1-7-8-9-22(6)16-25(31)10-11-26-27-18-23(17-24(27)19-28(26)32)12-13-29-14-15-30(20(2)3)21(4)5/h10-11,17,20-22,24-29,31-32H,7-9,12-16,18-19H2,1-6H3/b11-10+/t22-,24-,25+,26+,27-,28+/m0/s1
InChIKeyKHAJVSTXDHPJMS-QXEJNLIESA-N
MW448.74 g/mol
LogP5.16
Rot. Bonds15

About (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038122) has the molecular formula C28H52N2O2 and a molecular weight of 448.74 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038122
Molecular FormulaC28H52N2O2
Molecular Weight448.74 g/mol
Exact Mass448.40
IUPAC Name(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@H](C)C[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/C28H52N2O2/c1-7-8-9-22(6)16-25(31)10-11-26-27-18-23(17-24(27)19-28(26)32)12-13-29-14-15-30(20(2)3)21(4)5/h10-11,17,20-22,24-29,31-32H,7-9,12-16,18-19H2,1-6H3/b11-10+/t22-,24-,25+,26+,27-,28+/m0/s1
InChIKeyKHAJVSTXDHPJMS-QXEJNLIESA-N
XLogP5.16
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 55.16
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,5S)-3-hydroxy-5-methylnon-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038122) is (2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-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,5S)-3-hydroxy-5-methylnon-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@H](C)C[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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is KHAJVSTXDHPJMS-QXEJNLIESA-N. The full InChI is InChI=1S/C28H52N2O2/c1-7-8-9-22(6)16-25(31)10-11-26-27-18-23(17-24(27)19-28(26)32)12-13-29-14-15-30(20(2)3)21(4)5/h10-11,17,20-22,24-29,31-32H,7-9,12-16,18-19H2,1-6H3/b11-10+/t22-,24-,25+,26+,27-,28+/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,5S)-3-hydroxy-5-methylnon-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 448.74 g/mol, XLogP of 5.16, 15 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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).