[(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate

C23H36N4O4S — CID 177401652

IUPAC[(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate
SMILESCNC(=S)N/N=C/[C@@H]1[C@H]2[C@@H]3CCC(=O)N[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](OC(C)=O)C[C@@]12O
InChIInChI=1S/C23H36N4O4S/c1-13(28)31-14-7-9-21(2)15-8-10-22(3)16(5-6-18(29)26-22)19(15)17(23(21,30)11-14)12-25-27-20(32)24-4/h12,14-17,19,30H,5-11H2,1-4H3,(H,26,29)(H2,24,27,32)/b25-12+/t14-,15-,16-,17+,19+,21+,22-,23+/m0/s1
InChIKeyRVPKLGFJYQRIFX-JHHZSXTISA-N
MW464.63 g/mol
LogP1.86
Rot. Bonds3

About [(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate

[(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate (PubChem CID 177401652) has the molecular formula C23H36N4O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is [(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate.

Molecular Properties

Compound Name[(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate
PubChem CID177401652
Molecular FormulaC23H36N4O4S
Molecular Weight464.63 g/mol
Exact Mass464.25
IUPAC Name[(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate
SMILESCNC(=S)N/N=C/[C@@H]1[C@H]2[C@@H]3CCC(=O)N[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](OC(C)=O)C[C@@]12O
InChIInChI=1S/C23H36N4O4S/c1-13(28)31-14-7-9-21(2)15-8-10-22(3)16(5-6-18(29)26-22)19(15)17(23(21,30)11-14)12-25-27-20(32)24-4/h12,14-17,19,30H,5-11H2,1-4H3,(H,26,29)(H2,24,27,32)/b25-12+/t14-,15-,16-,17+,19+,21+,22-,23+/m0/s1
InChIKeyRVPKLGFJYQRIFX-JHHZSXTISA-N
XLogP1.86
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate with MolForge

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Related Compounds

[(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 70676127
[(3R,3aR,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a-hydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 70675968
[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
[3-acetyloxy-9a-hydroxy-10-(hydroxymethyl)-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 4286649
[(3S,5R,6R,8R,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate
CID 101344707
[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834
[(3S,5R,6R,8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-5,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22822147
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
[(3S,5S,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-hydroxy-6,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154380678
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
CID 101267182
(4aS,6S)-6-[(2Z)-4-methoxy-1-methyl-2-(2-oxopropylidene)cyclohexyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroquinolin-2-one;ethane;2-methylpropane
CID 145221608

Frequently Asked Questions

What is the IUPAC name of [(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate?
The IUPAC name of [(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate (CID 177401652) is [(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate.
What is the SMILES notation for [(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate?
The canonical SMILES for [(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate is CNC(=S)N/N=C/[C@@H]1[C@H]2[C@@H]3CCC(=O)N[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](OC(C)=O)C[C@@]12O.
What is the InChIKey of [(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate?
The InChIKey is RVPKLGFJYQRIFX-JHHZSXTISA-N. The full InChI is InChI=1S/C23H36N4O4S/c1-13(28)31-14-7-9-21(2)15-8-10-22(3)16(5-6-18(29)26-22)19(15)17(23(21,30)11-14)12-25-27-20(32)24-4/h12,14-17,19,30H,5-11H2,1-4H3,(H,26,29)(H2,24,27,32)/b25-12+/t14-,15-,16-,17+,19+,21+,22-,23+/m0/s1.
What are the key properties of [(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate?
[(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate has a molecular weight of 464.63 g/mol, XLogP of 1.86, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate is sourced from PubChem (CID 177401652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).