4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile

C27H33NO3 — CID 10070720

IUPAC4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCCCC#N)ccc12
InChIInChI=1S/C27H33NO3/c1-3-26-19-25(2,29)27(30,21-9-5-4-6-10-21)18-22(26)12-11-20-17-23(13-14-24(20)26)31-16-8-7-15-28/h4-6,9-10,13-14,17,22,29-30H,3,7-8,11-12,16,18-19H2,1-2H3/t22-,25-,26-,27-/m1/s1
InChIKeyBJYWKHZFRVDDSI-UUSJWDGRSA-N
MW419.57 g/mol
LogP5.01
Rot. Bonds6

About 4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile

4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile (PubChem CID 10070720) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile.

Molecular Properties

Compound Name4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile
PubChem CID10070720
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCCCC#N)ccc12
InChIInChI=1S/C27H33NO3/c1-3-26-19-25(2,29)27(30,21-9-5-4-6-10-21)18-22(26)12-11-20-17-23(13-14-24(20)26)31-16-8-7-15-28/h4-6,9-10,13-14,17,22,29-30H,3,7-8,11-12,16,18-19H2,1-2H3/t22-,25-,26-,27-/m1/s1
InChIKeyBJYWKHZFRVDDSI-UUSJWDGRSA-N
XLogP5.01
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile?
The IUPAC name of 4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile (CID 10070720) is 4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile.
What is the SMILES notation for 4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile?
The canonical SMILES for 4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile is CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCCCC#N)ccc12.
What is the InChIKey of 4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile?
The InChIKey is BJYWKHZFRVDDSI-UUSJWDGRSA-N. The full InChI is InChI=1S/C27H33NO3/c1-3-26-19-25(2,29)27(30,21-9-5-4-6-10-21)18-22(26)12-11-20-17-23(13-14-24(20)26)31-16-8-7-15-28/h4-6,9-10,13-14,17,22,29-30H,3,7-8,11-12,16,18-19H2,1-2H3/t22-,25-,26-,27-/m1/s1.
What are the key properties of 4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile?
4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile has a molecular weight of 419.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]butanenitrile is sourced from PubChem (CID 10070720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).