(2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol

C26H34O4 — CID 10476693

IUPAC(2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCCCO)ccc12
InChIInChI=1S/C26H34O4/c1-3-25-18-24(2,28)26(29,20-8-5-4-6-9-20)17-21(25)11-10-19-16-22(12-13-23(19)25)30-15-7-14-27/h4-6,8-9,12-13,16,21,27-29H,3,7,10-11,14-15,17-18H2,1-2H3/t21-,24-,25-,26-/m1/s1
InChIKeyOZWUCJICGSOPLX-JLZPKONASA-N
MW410.55 g/mol
LogP4.09
Rot. Bonds6

About (2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol

(2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol (PubChem CID 10476693) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol.

Molecular Properties

Compound Name(2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol
PubChem CID10476693
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCCCO)ccc12
InChIInChI=1S/C26H34O4/c1-3-25-18-24(2,28)26(29,20-8-5-4-6-9-20)17-21(25)11-10-19-16-22(12-13-23(19)25)30-15-7-14-27/h4-6,8-9,12-13,16,21,27-29H,3,7,10-11,14-15,17-18H2,1-2H3/t21-,24-,25-,26-/m1/s1
InChIKeyOZWUCJICGSOPLX-JLZPKONASA-N
XLogP4.09
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol?
The IUPAC name of (2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol (CID 10476693) is (2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol.
What is the SMILES notation for (2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol?
The canonical SMILES for (2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol is CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCCCO)ccc12.
What is the InChIKey of (2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol?
The InChIKey is OZWUCJICGSOPLX-JLZPKONASA-N. The full InChI is InChI=1S/C26H34O4/c1-3-25-18-24(2,28)26(29,20-8-5-4-6-9-20)17-21(25)11-10-19-16-22(12-13-23(19)25)30-15-7-14-27/h4-6,8-9,12-13,16,21,27-29H,3,7,10-11,14-15,17-18H2,1-2H3/t21-,24-,25-,26-/m1/s1.
What are the key properties of (2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol?
(2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol has a molecular weight of 410.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,10aR)-4a-ethyl-7-(3-hydroxypropoxy)-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol is sourced from PubChem (CID 10476693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).