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

C29H45NO2 — CID 21039188

IUPAC(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-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(CCCCCNc3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C29H45NO2/c1-3-4-11-22(2)18-26(31)15-16-27-28-20-23(19-24(28)21-29(27)32)12-7-6-10-17-30-25-13-8-5-9-14-25/h5,8-9,13-16,19,22,24,26-32H,3-4,6-7,10-12,17-18,20-21H2,1-2H3/b16-15+/t22-,24-,26+,27+,28-,29+/m0/s1
InChIKeyBADWIVDPGHZISP-UUDGPULTSA-N
MW439.68 g/mol
LogP6.74
Rot. Bonds14

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

(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21039188) has the molecular formula C29H45NO2 and a molecular weight of 439.68 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-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-(5-anilinopentyl)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21039188
Molecular FormulaC29H45NO2
Molecular Weight439.68 g/mol
Exact Mass439.35
IUPAC Name(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-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(CCCCCNc3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C29H45NO2/c1-3-4-11-22(2)18-26(31)15-16-27-28-20-23(19-24(28)21-29(27)32)12-7-6-10-17-30-25-13-8-5-9-14-25/h5,8-9,13-16,19,22,24,26-32H,3-4,6-7,10-12,17-18,20-21H2,1-2H3/b16-15+/t22-,24-,26+,27+,28-,29+/m0/s1
InChIKeyBADWIVDPGHZISP-UUDGPULTSA-N
XLogP6.74
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 56.74
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,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-(5-anilinopentyl)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21039188) is (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-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-(5-anilinopentyl)-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-(5-anilinopentyl)-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(CCCCCNc3ccccc3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is BADWIVDPGHZISP-UUDGPULTSA-N. The full InChI is InChI=1S/C29H45NO2/c1-3-4-11-22(2)18-26(31)15-16-27-28-20-23(19-24(28)21-29(27)32)12-7-6-10-17-30-25-13-8-5-9-14-25/h5,8-9,13-16,19,22,24,26-32H,3-4,6-7,10-12,17-18,20-21H2,1-2H3/b16-15+/t22-,24-,26+,27+,28-,29+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-(5-anilinopentyl)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 439.68 g/mol, XLogP of 6.74, 14 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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21039188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).