(2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol

C29H37N3O4 — CID 58742313

IUPAC(2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-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(OCc3noc(CN(C)C)n3)ccc12
InChIInChI=1S/C29H37N3O4/c1-5-28-19-27(2,33)29(34,21-9-7-6-8-10-21)16-22(28)12-11-20-15-23(13-14-24(20)28)35-18-25-30-26(36-31-25)17-32(3)4/h6-10,13-15,22,33-34H,5,11-12,16-19H2,1-4H3/t22-,27-,28-,29-/m1/s1
InChIKeyOMKDSINEHGMELR-KMLOMXCPSA-N
MW491.63 g/mol
LogP4.35
Rot. Bonds7

About (2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol

(2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol (PubChem CID 58742313) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is (2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol.

Molecular Properties

Compound Name(2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol
PubChem CID58742313
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name(2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-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(OCc3noc(CN(C)C)n3)ccc12
InChIInChI=1S/C29H37N3O4/c1-5-28-19-27(2,33)29(34,21-9-7-6-8-10-21)16-22(28)12-11-20-15-23(13-14-24(20)28)35-18-25-30-26(36-31-25)17-32(3)4/h6-10,13-15,22,33-34H,5,11-12,16-19H2,1-4H3/t22-,27-,28-,29-/m1/s1
InChIKeyOMKDSINEHGMELR-KMLOMXCPSA-N
XLogP4.35
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol?
The IUPAC name of (2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol (CID 58742313) is (2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol.
What is the SMILES notation for (2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol?
The canonical SMILES for (2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-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(OCc3noc(CN(C)C)n3)ccc12.
What is the InChIKey of (2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol?
The InChIKey is OMKDSINEHGMELR-KMLOMXCPSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-5-28-19-27(2,33)29(34,21-9-7-6-8-10-21)16-22(28)12-11-20-15-23(13-14-24(20)28)35-18-25-30-26(36-31-25)17-32(3)4/h6-10,13-15,22,33-34H,5,11-12,16-19H2,1-4H3/t22-,27-,28-,29-/m1/s1.
What are the key properties of (2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol?
(2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol has a molecular weight of 491.63 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol is sourced from PubChem (CID 58742313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).