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

C25H30O5 — CID 58742371

IUPAC2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCC(=O)O)ccc12
InChIInChI=1S/C25H30O5/c1-3-24-16-23(2,28)25(29,18-7-5-4-6-8-18)14-19(24)10-9-17-13-20(11-12-21(17)24)30-15-22(26)27/h4-8,11-13,19,28-29H,3,9-10,14-16H2,1-2H3,(H,26,27)/t19-,23-,24-,25-/m1/s1
InChIKeyYRXBJXSUKQZTAW-NTMFSWBNSA-N
MW410.51 g/mol
LogP3.79
Rot. Bonds5

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

2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid (PubChem CID 58742371) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid
PubChem CID58742371
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCC(=O)O)ccc12
InChIInChI=1S/C25H30O5/c1-3-24-16-23(2,28)25(29,18-7-5-4-6-8-18)14-19(24)10-9-17-13-20(11-12-21(17)24)30-15-22(26)27/h4-8,11-13,19,28-29H,3,9-10,14-16H2,1-2H3,(H,26,27)/t19-,23-,24-,25-/m1/s1
InChIKeyYRXBJXSUKQZTAW-NTMFSWBNSA-N
XLogP3.79
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid?
The IUPAC name of 2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid (CID 58742371) is 2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid is CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCC(=O)O)ccc12.
What is the InChIKey of 2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid?
The InChIKey is YRXBJXSUKQZTAW-NTMFSWBNSA-N. The full InChI is InChI=1S/C25H30O5/c1-3-24-16-23(2,28)25(29,18-7-5-4-6-8-18)14-19(24)10-9-17-13-20(11-12-21(17)24)30-15-22(26)27/h4-8,11-13,19,28-29H,3,9-10,14-16H2,1-2H3,(H,26,27)/t19-,23-,24-,25-/m1/s1.
What are the key properties of 2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid?
2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid has a molecular weight of 410.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl]oxy]acetic acid is sourced from PubChem (CID 58742371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).