(4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one

C19H27NO4 — CID 144978549

IUPAC(4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one
SMILESCNCC[C@@]12CC(=O)C(OC)CC1CCc1ccc(OC)c(O)c12
InChIInChI=1S/C19H27NO4/c1-20-9-8-19-11-14(21)16(24-3)10-13(19)6-4-12-5-7-15(23-2)18(22)17(12)19/h5,7,13,16,20,22H,4,6,8-11H2,1-3H3/t13?,16?,19-/m1/s1
InChIKeyXDHPORYYNRYFSD-NSRCDFIJSA-N
MW333.43 g/mol
LogP2.19
Rot. Bonds5

About (4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one

(4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one (PubChem CID 144978549) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one.

Molecular Properties

Compound Name(4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one
PubChem CID144978549
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one
SMILESCNCC[C@@]12CC(=O)C(OC)CC1CCc1ccc(OC)c(O)c12
InChIInChI=1S/C19H27NO4/c1-20-9-8-19-11-14(21)16(24-3)10-13(19)6-4-12-5-7-15(23-2)18(22)17(12)19/h5,7,13,16,20,22H,4,6,8-11H2,1-3H3/t13?,16?,19-/m1/s1
InChIKeyXDHPORYYNRYFSD-NSRCDFIJSA-N
XLogP2.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The IUPAC name of (4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one (CID 144978549) is (4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one.
What is the SMILES notation for (4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The canonical SMILES for (4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one is CNCC[C@@]12CC(=O)C(OC)CC1CCc1ccc(OC)c(O)c12.
What is the InChIKey of (4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The InChIKey is XDHPORYYNRYFSD-NSRCDFIJSA-N. The full InChI is InChI=1S/C19H27NO4/c1-20-9-8-19-11-14(21)16(24-3)10-13(19)6-4-12-5-7-15(23-2)18(22)17(12)19/h5,7,13,16,20,22H,4,6,8-11H2,1-3H3/t13?,16?,19-/m1/s1.
What are the key properties of (4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
(4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one has a molecular weight of 333.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one is sourced from PubChem (CID 144978549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).