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

C19H27NO4 — CID 89174884

IUPAC(4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one
SMILESCC[C@@]12CC(=O)C(OC)C[C@@H]1[C@@H](NC)Cc1ccc(OC)c(O)c12
InChIInChI=1S/C19H27NO4/c1-5-19-10-14(21)16(24-4)9-12(19)13(20-2)8-11-6-7-15(23-3)18(22)17(11)19/h6-7,12-13,16,20,22H,5,8-10H2,1-4H3/t12-,13+,16?,19-/m1/s1
InChIKeyHAPQVGVWEBARDT-ICMXQALXSA-N
MW333.43 g/mol
LogP2.19
Rot. Bonds4

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

(4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one (PubChem CID 89174884) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one.

Molecular Properties

Compound Name(4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one
PubChem CID89174884
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one
SMILESCC[C@@]12CC(=O)C(OC)C[C@@H]1[C@@H](NC)Cc1ccc(OC)c(O)c12
InChIInChI=1S/C19H27NO4/c1-5-19-10-14(21)16(24-4)9-12(19)13(20-2)8-11-6-7-15(23-3)18(22)17(11)19/h6-7,12-13,16,20,22H,5,8-10H2,1-4H3/t12-,13+,16?,19-/m1/s1
InChIKeyHAPQVGVWEBARDT-ICMXQALXSA-N
XLogP2.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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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Related Compounds

(4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one
CID 163768174
(4aR)-5-hydroxy-2,6-dimethoxy-4a-[2-(methylamino)ethyl]-1,2,4,9,10,10a-hexahydrophenanthren-3-one
CID 144978549
(1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88989068
(1R,9S,10R,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 10359352
(11aR)-11a-ethyl-6-[ethynyl(methyl)amino]-1-hydroxy-2,8-dimethoxy-6,6a,7,8,9,11-hexahydro-5H-cyclohepta[a]naphthalen-10-one
CID 138480019
7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;9-methoxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 161353958
(1S,9S,10S,12R)-12-ethyl-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 98474963
bromomethylcyclopropane;(1R,9S,10S)-17-(cyclopropylmethyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 158619581
[(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate
CID 164611796
ethane;3-[(1S,10R)-1-ethyl-3-hydroxy-4-methoxy-10-methyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-2-methoxypropanal
CID 143960408
(1S,9R,10R,12S)-17-(cyclopropylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737781
4a-ethyl-5,6,10a-trihydroxy-10-(methylamino)-2,4,9,10-tetrahydro-1H-phenanthren-3-one
CID 143536259

Frequently Asked Questions

What is the IUPAC name of (4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The IUPAC name of (4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one (CID 89174884) is (4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one.
What is the SMILES notation for (4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The canonical SMILES for (4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one is CC[C@@]12CC(=O)C(OC)C[C@@H]1[C@@H](NC)Cc1ccc(OC)c(O)c12.
What is the InChIKey of (4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The InChIKey is HAPQVGVWEBARDT-ICMXQALXSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-19-10-14(21)16(24-4)9-12(19)13(20-2)8-11-6-7-15(23-3)18(22)17(11)19/h6-7,12-13,16,20,22H,5,8-10H2,1-4H3/t12-,13+,16?,19-/m1/s1.
What are the key properties of (4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
(4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one has a molecular weight of 333.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one is sourced from PubChem (CID 89174884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).