(2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol

C25H32O3 — CID 68834022

IUPAC(2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1C(C)C(C)c1cc(O)ccc12
InChIInChI=1S/C25H32O3/c1-5-24-15-23(4,27)25(28,18-9-7-6-8-10-18)14-22(24)17(3)16(2)20-13-19(26)11-12-21(20)24/h6-13,16-17,22,26-28H,5,14-15H2,1-4H3/t16?,17?,22-,23+,24-,25+/m0/s1
InChIKeyNYHPVGNODHZGOH-BMFCMNBHSA-N
MW380.53 g/mol
LogP4.84
Rot. Bonds2

About (2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol

(2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (PubChem CID 68834022) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.

Molecular Properties

Compound Name(2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
PubChem CID68834022
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name(2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1C(C)C(C)c1cc(O)ccc12
InChIInChI=1S/C25H32O3/c1-5-24-15-23(4,27)25(28,18-9-7-6-8-10-18)14-22(24)17(3)16(2)20-13-19(26)11-12-21(20)24/h6-13,16-17,22,26-28H,5,14-15H2,1-4H3/t16?,17?,22-,23+,24-,25+/m0/s1
InChIKeyNYHPVGNODHZGOH-BMFCMNBHSA-N
XLogP4.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The IUPAC name of (2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (CID 68834022) is (2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.
What is the SMILES notation for (2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The canonical SMILES for (2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol is CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1C(C)C(C)c1cc(O)ccc12.
What is the InChIKey of (2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The InChIKey is NYHPVGNODHZGOH-BMFCMNBHSA-N. The full InChI is InChI=1S/C25H32O3/c1-5-24-15-23(4,27)25(28,18-9-7-6-8-10-18)14-22(24)17(3)16(2)20-13-19(26)11-12-21(20)24/h6-13,16-17,22,26-28H,5,14-15H2,1-4H3/t16?,17?,22-,23+,24-,25+/m0/s1.
What are the key properties of (2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
(2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol has a molecular weight of 380.53 g/mol, XLogP of 4.84, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,10aS)-4a-ethyl-3,9,10-trimethyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol is sourced from PubChem (CID 68834022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).