[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate

C26H33NO2 — CID 24901148

IUPAC[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate
SMILESCC(C)c1cc2c(cc1OC(=O)c1cccnc1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C26H33NO2/c1-17(2)20-14-18-9-10-23-25(3,4)11-7-12-26(23,5)21(18)15-22(20)29-24(28)19-8-6-13-27-16-19/h6,8,13-17,23H,7,9-12H2,1-5H3/t23-,26+/m0/s1
InChIKeyHKJPMAQUISEHQR-JYFHCDHNSA-N
MW391.56 g/mol
LogP6.45
Rot. Bonds3

About [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate

[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate (PubChem CID 24901148) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate
PubChem CID24901148
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate
SMILESCC(C)c1cc2c(cc1OC(=O)c1cccnc1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C26H33NO2/c1-17(2)20-14-18-9-10-23-25(3,4)11-7-12-26(23,5)21(18)15-22(20)29-24(28)19-8-6-13-27-16-19/h6,8,13-17,23H,7,9-12H2,1-5H3/t23-,26+/m0/s1
InChIKeyHKJPMAQUISEHQR-JYFHCDHNSA-N
XLogP6.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate?
The IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate (CID 24901148) is [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate?
The canonical SMILES for [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate is CC(C)c1cc2c(cc1OC(=O)c1cccnc1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate?
The InChIKey is HKJPMAQUISEHQR-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H33NO2/c1-17(2)20-14-18-9-10-23-25(3,4)11-7-12-26(23,5)21(18)15-22(20)29-24(28)19-8-6-13-27-16-19/h6,8,13-17,23H,7,9-12H2,1-5H3/t23-,26+/m0/s1.
What are the key properties of [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate?
[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate has a molecular weight of 391.56 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 24901148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).