(6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol

C25H33NO3 — CID 5488671

IUPAC(6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol
SMILESC[C@H](CCCc1ccccc1)Oc1cc(O)c2c(c1)N[C@@H](C)[C@@H]1CC[C@@H](O)C[C@@H]21
InChIInChI=1S/C25H33NO3/c1-16(7-6-10-18-8-4-3-5-9-18)29-20-14-23-25(24(28)15-20)22-13-19(27)11-12-21(22)17(2)26-23/h3-5,8-9,14-17,19,21-22,26-28H,6-7,10-13H2,1-2H3/t16-,17+,19-,21+,22-/m1/s1
InChIKeyYPYQDMBJZJZFQL-LLZYVPLJSA-N
MW395.54 g/mol
LogP5.24
Rot. Bonds6

About (6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol

(6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol (PubChem CID 5488671) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol.

Molecular Properties

Compound Name(6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol
PubChem CID5488671
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name(6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol
SMILESC[C@H](CCCc1ccccc1)Oc1cc(O)c2c(c1)N[C@@H](C)[C@@H]1CC[C@@H](O)C[C@@H]21
InChIInChI=1S/C25H33NO3/c1-16(7-6-10-18-8-4-3-5-9-18)29-20-14-23-25(24(28)15-20)22-13-19(27)11-12-21(22)17(2)26-23/h3-5,8-9,14-17,19,21-22,26-28H,6-7,10-13H2,1-2H3/t16-,17+,19-,21+,22-/m1/s1
InChIKeyYPYQDMBJZJZFQL-LLZYVPLJSA-N
XLogP5.24
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol?
The IUPAC name of (6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol (CID 5488671) is (6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol.
What is the SMILES notation for (6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol?
The canonical SMILES for (6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol is C[C@H](CCCc1ccccc1)Oc1cc(O)c2c(c1)N[C@@H](C)[C@@H]1CC[C@@H](O)C[C@@H]21.
What is the InChIKey of (6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol?
The InChIKey is YPYQDMBJZJZFQL-LLZYVPLJSA-N. The full InChI is InChI=1S/C25H33NO3/c1-16(7-6-10-18-8-4-3-5-9-18)29-20-14-23-25(24(28)15-20)22-13-19(27)11-12-21(22)17(2)26-23/h3-5,8-9,14-17,19,21-22,26-28H,6-7,10-13H2,1-2H3/t16-,17+,19-,21+,22-/m1/s1.
What are the key properties of (6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol?
(6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol has a molecular weight of 395.54 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,9R,10aR)-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-5,6,6a,7,8,9,10,10a-octahydrophenanthridine-1,9-diol is sourced from PubChem (CID 5488671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).