(1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol

C26H35NO2 — CID 118861238

IUPAC(1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol
SMILESC[C@]12CC[C@H](O)C[C@@]13O[C@H]3CC1[C@]2(C)CC[C@]2(C)C(c3cccnc3)=CC[C@@]12C
InChIInChI=1S/C26H35NO2/c1-22-11-12-24(3)20(14-21-26(29-21)15-18(28)7-10-25(24,26)4)23(22,2)9-8-19(22)17-6-5-13-27-16-17/h5-6,8,13,16,18,20-21,28H,7,9-12,14-15H2,1-4H3/t18-,20?,21-,22+,23-,24-,25+,26-/m0/s1
InChIKeyZHVKLRSAWPDMLG-OQSGDOMNSA-N
MW393.57 g/mol
LogP5.39
Rot. Bonds1

About (1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol

(1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol (PubChem CID 118861238) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is (1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol.

Molecular Properties

Compound Name(1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol
PubChem CID118861238
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name(1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol
SMILESC[C@]12CC[C@H](O)C[C@@]13O[C@H]3CC1[C@]2(C)CC[C@]2(C)C(c3cccnc3)=CC[C@@]12C
InChIInChI=1S/C26H35NO2/c1-22-11-12-24(3)20(14-21-26(29-21)15-18(28)7-10-25(24,26)4)23(22,2)9-8-19(22)17-6-5-13-27-16-17/h5-6,8,13,16,18,20-21,28H,7,9-12,14-15H2,1-4H3/t18-,20?,21-,22+,23-,24-,25+,26-/m0/s1
InChIKeyZHVKLRSAWPDMLG-OQSGDOMNSA-N
XLogP5.39
TPSA45.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol?
The IUPAC name of (1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol (CID 118861238) is (1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol.
What is the SMILES notation for (1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol?
The canonical SMILES for (1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol is C[C@]12CC[C@H](O)C[C@@]13O[C@H]3CC1[C@]2(C)CC[C@]2(C)C(c3cccnc3)=CC[C@@]12C.
What is the InChIKey of (1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol?
The InChIKey is ZHVKLRSAWPDMLG-OQSGDOMNSA-N. The full InChI is InChI=1S/C26H35NO2/c1-22-11-12-24(3)20(14-21-26(29-21)15-18(28)7-10-25(24,26)4)23(22,2)9-8-19(22)17-6-5-13-27-16-17/h5-6,8,13,16,18,20-21,28H,7,9-12,14-15H2,1-4H3/t18-,20?,21-,22+,23-,24-,25+,26-/m0/s1.
What are the key properties of (1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol?
(1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol has a molecular weight of 393.57 g/mol, XLogP of 5.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,9S,12S,16S)-1,2,12,16-tetramethyl-15-pyridin-3-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-ol is sourced from PubChem (CID 118861238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).