(4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane

C22H39NO2 — CID 145221595

IUPAC(4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane
SMILESCC.COC1CC[C@@]2(C)[C@@H](CCC3[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]32)C1
InChIInChI=1S/C20H33NO2.C2H6/c1-19-10-8-14(23-3)12-13(19)4-5-15-16(19)9-11-20(2)17(15)6-7-18(22)21-20;1-2/h13-17H,4-12H2,1-3H3,(H,21,22);1-2H3/t13-,14?,15?,16-,17-,19-,20-;/m0./s1
InChIKeyPHAUWSRKZWMXKH-XJKKXDSOSA-N
MW349.56 g/mol
LogP4.94
Rot. Bonds1

About (4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane

(4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane (PubChem CID 145221595) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is (4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane.

Molecular Properties

Compound Name(4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane
PubChem CID145221595
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name(4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane
SMILESCC.COC1CC[C@@]2(C)[C@@H](CCC3[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]32)C1
InChIInChI=1S/C20H33NO2.C2H6/c1-19-10-8-14(23-3)12-13(19)4-5-15-16(19)9-11-20(2)17(15)6-7-18(22)21-20;1-2/h13-17H,4-12H2,1-3H3,(H,21,22);1-2H3/t13-,14?,15?,16-,17-,19-,20-;/m0./s1
InChIKeyPHAUWSRKZWMXKH-XJKKXDSOSA-N
XLogP4.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910
(4aS,4bR,6aR,10aS,10bS,12aS)-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 102116901
(4aS,4bR,6aS,8R,10aR,10bS,12aS)-10a,12a-dimethyl-8-pyrrolidin-1-yl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 12807583
[(6aR,8S,10aS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 164735125
(3R,5S,8S,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 69245818
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 101282088
[(4bR,8S,10aS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-8-yl] (Z)-3-[3-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate
CID 5387110
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 21123756
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059
(3S,5S,8S,9R,10S,13R,14S,16S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 50989077
(3R,5S,8R,9S,10S,13S,14S)-3-[dimethyl(propyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 22295559

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane?
The IUPAC name of (4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane (CID 145221595) is (4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane.
What is the SMILES notation for (4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane?
The canonical SMILES for (4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane is CC.COC1CC[C@@]2(C)[C@@H](CCC3[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]32)C1.
What is the InChIKey of (4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane?
The InChIKey is PHAUWSRKZWMXKH-XJKKXDSOSA-N. The full InChI is InChI=1S/C20H33NO2.C2H6/c1-19-10-8-14(23-3)12-13(19)4-5-15-16(19)9-11-20(2)17(15)6-7-18(22)21-20;1-2/h13-17H,4-12H2,1-3H3,(H,21,22);1-2H3/t13-,14?,15?,16-,17-,19-,20-;/m0./s1.
What are the key properties of (4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane?
(4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane has a molecular weight of 349.56 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,10aS,10bS,12aS)-8-methoxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one;ethane is sourced from PubChem (CID 145221595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).