(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane

C239H365ClN6O26Si2 — CID 159591138

IUPAC(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.CC1(C)C(=O)C=C[C@@]2(C)C3=CCCC[C@@]3(CO)CC[C@@H]12.CC1(C)C(=O)CC[C@@]2(C)C3=CCCCC3(CO)CCC12.CC1(C)C(=O)CC[C@]2(C)C3=CCCCC3(CO)CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO)CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO)CC[C@@H]12.CC1(C)[C@@H]2CC[C@@]3(C=CCl)CCCC=C3[C@@]2(C)CCC12OCCO2.C[C@H](O)[C@@H](C)O.C[C@H]1OC2(CC[C@@]3(C)C4=CCCCC4(CO)CCC3C2(C)C)O[C@@H]1C.C[C@H]1OC2(CC[C@]3(C)C4=CCCC[C@]4(CO)CC[C@H]3C2(C)C)O[C@@H]1C.[C-]#[N+]C1=C[C@@]2(C)C3=CC(=O)C(C#N)=C[C@@]3(C#C[Si](C)(C)C)CCC2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#C[Si](C)(C)C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/2C24H26N2O2Si.2C22H36O3.C21H31ClO2.C21H18N2O2.4C18H28O2.C18H26O2.C4H10O2.11CH4/c2*1-22(2)19-8-9-24(10-11-29(5,6)7)13-16(15-25)18(27)12-20(24)23(19,3)14-17(26-4)21(22)28;2*1-15-16(2)25-22(24-15)13-12-20(5)17(19(22,3)4)9-11-21(14-23)10-7-6-8-18(20)21;1-18(2)16-7-9-20(12-13-22)8-5-4-6-17(20)19(16,3)10-11-21(18)23-14-15-24-21;1-6-21-8-7-16-19(2,3)18(25)14(23-5)11-20(16,4)17(21)9-15(24)13(10-21)12-22;5*1-16(2)13-7-11-18(12-19)9-5-4-6-14(18)17(13,3)10-8-15(16)20;1-3(5)4(2)6;;;;;;;;;;;/h2*12-14,19H,8-9H2,1-3,5-7H3;2*8,15-17,23H,6-7,9-14H2,1-5H3;6,12-13,16H,4-5,7-11,14-15H2,1-3H3;1,9-11,16H,7-8H2,2-4H3;4*6,13,19H,4-5,7-12H2,1-3H3;6,8,10,13,19H,4-5,7,9,11-12H2,1-3H3;3-6H,1-2H3;11*1H4/t19?,23-,24+;19-,23-,24+;15-,16-,17?,20-,21?;15-,16-,17+,20+,21-;16-,19-,20+;16-,20-,21-;13?,17-,18?;13-,17-,18?;2*13-,17-,18+;13-,17+,18-;3-,4+;;;;;;;;;;;/m10110010000............/s1
InChIKeyMKGFIEVMOSFQOF-VQKRLJLESA-N
MW3830.19 g/mol
LogP54.08
Rot. Bonds9

About (4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane

(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane (PubChem CID 159591138) has the molecular formula C239H365ClN6O26Si2 and a molecular weight of 3830.19 g/mol. Its IUPAC name is (4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane.

Molecular Properties

Compound Name(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane
PubChem CID159591138
Molecular FormulaC239H365ClN6O26Si2
Molecular Weight3830.19 g/mol
Exact Mass3826.67
IUPAC Name(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.CC1(C)C(=O)C=C[C@@]2(C)C3=CCCC[C@@]3(CO)CC[C@@H]12.CC1(C)C(=O)CC[C@@]2(C)C3=CCCCC3(CO)CCC12.CC1(C)C(=O)CC[C@]2(C)C3=CCCCC3(CO)CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO)CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO)CC[C@@H]12.CC1(C)[C@@H]2CC[C@@]3(C=CCl)CCCC=C3[C@@]2(C)CCC12OCCO2.C[C@H](O)[C@@H](C)O.C[C@H]1OC2(CC[C@@]3(C)C4=CCCCC4(CO)CCC3C2(C)C)O[C@@H]1C.C[C@H]1OC2(CC[C@]3(C)C4=CCCC[C@]4(CO)CC[C@H]3C2(C)C)O[C@@H]1C.[C-]#[N+]C1=C[C@@]2(C)C3=CC(=O)C(C#N)=C[C@@]3(C#C[Si](C)(C)C)CCC2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#C[Si](C)(C)C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/2C24H26N2O2Si.2C22H36O3.C21H31ClO2.C21H18N2O2.4C18H28O2.C18H26O2.C4H10O2.11CH4/c2*1-22(2)19-8-9-24(10-11-29(5,6)7)13-16(15-25)18(27)12-20(24)23(19,3)14-17(26-4)21(22)28;2*1-15-16(2)25-22(24-15)13-12-20(5)17(19(22,3)4)9-11-21(14-23)10-7-6-8-18(20)21;1-18(2)16-7-9-20(12-13-22)8-5-4-6-17(20)19(16,3)10-11-21(18)23-14-15-24-21;1-6-21-8-7-16-19(2,3)18(25)14(23-5)11-20(16,4)17(21)9-15(24)13(10-21)12-22;5*1-16(2)13-7-11-18(12-19)9-5-4-6-14(18)17(13,3)10-8-15(16)20;1-3(5)4(2)6;;;;;;;;;;;/h2*12-14,19H,8-9H2,1-3,5-7H3;2*8,15-17,23H,6-7,9-14H2,1-5H3;6,12-13,16H,4-5,7-11,14-15H2,1-3H3;1,9-11,16H,7-8H2,2-4H3;4*6,13,19H,4-5,7-12H2,1-3H3;6,8,10,13,19H,4-5,7,9,11-12H2,1-3H3;3-6H,1-2H3;11*1H4/t19?,23-,24+;19-,23-,24+;15-,16-,17?,20-,21?;15-,16-,17+,20+,21-;16-,19-,20+;16-,20-,21-;13?,17-,18?;13-,17-,18?;2*13-,17-,18+;13-,17+,18-;3-,4+;;;;;;;;;;;/m10110010000............/s1
InChIKeyMKGFIEVMOSFQOF-VQKRLJLESA-N
XLogP54.08
TPSA509.67 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds9
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003830.19
LogP ≤ 554.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Analyze (4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane with MolForge

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What is the IUPAC name of (4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane?
The IUPAC name of (4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane (CID 159591138) is (4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane.
What is the SMILES notation for (4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane?
The canonical SMILES for (4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane is C.C.C.C.C.C.C.C.C.C.C.CC1(C)C(=O)C=C[C@@]2(C)C3=CCCC[C@@]3(CO)CC[C@@H]12.CC1(C)C(=O)CC[C@@]2(C)C3=CCCCC3(CO)CCC12.CC1(C)C(=O)CC[C@]2(C)C3=CCCCC3(CO)CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO)CC[C@@H]12.CC1(C)C(=O)CC[C@]2(C)C3=CCCC[C@]3(CO)CC[C@@H]12.CC1(C)[C@@H]2CC[C@@]3(C=CCl)CCCC=C3[C@@]2(C)CCC12OCCO2.C[C@H](O)[C@@H](C)O.C[C@H]1OC2(CC[C@@]3(C)C4=CCCCC4(CO)CCC3C2(C)C)O[C@@H]1C.C[C@H]1OC2(CC[C@]3(C)C4=CCCC[C@]4(CO)CC[C@H]3C2(C)C)O[C@@H]1C.[C-]#[N+]C1=C[C@@]2(C)C3=CC(=O)C(C#N)=C[C@@]3(C#C[Si](C)(C)C)CCC2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#C[Si](C)(C)C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane?
The InChIKey is MKGFIEVMOSFQOF-VQKRLJLESA-N. The full InChI is InChI=1S/2C24H26N2O2Si.2C22H36O3.C21H31ClO2.C21H18N2O2.4C18H28O2.C18H26O2.C4H10O2.11CH4/c2*1-22(2)19-8-9-24(10-11-29(5,6)7)13-16(15-25)18(27)12-20(24)23(19,3)14-17(26-4)21(22)28;2*1-15-16(2)25-22(24-15)13-12-20(5)17(19(22,3)4)9-11-21(14-23)10-7-6-8-18(20)21;1-18(2)16-7-9-20(12-13-22)8-5-4-6-17(20)19(16,3)10-11-21(18)23-14-15-24-21;1-6-21-8-7-16-19(2,3)18(25)14(23-5)11-20(16,4)17(21)9-15(24)13(10-21)12-22;5*1-16(2)13-7-11-18(12-19)9-5-4-6-14(18)17(13,3)10-8-15(16)20;1-3(5)4(2)6;;;;;;;;;;;/h2*12-14,19H,8-9H2,1-3,5-7H3;2*8,15-17,23H,6-7,9-14H2,1-5H3;6,12-13,16H,4-5,7-11,14-15H2,1-3H3;1,9-11,16H,7-8H2,2-4H3;4*6,13,19H,4-5,7-12H2,1-3H3;6,8,10,13,19H,4-5,7,9,11-12H2,1-3H3;3-6H,1-2H3;11*1H4/t19?,23-,24+;19-,23-,24+;15-,16-,17?,20-,21?;15-,16-,17+,20+,21-;16-,19-,20+;16-,20-,21-;13?,17-,18?;13-,17-,18?;2*13-,17-,18+;13-,17+,18-;3-,4+;;;;;;;;;;;/m10110010000............/s1.
What are the key properties of (4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane?
(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane has a molecular weight of 3830.19 g/mol, XLogP of 54.08, 9 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-6,7,8,9,10,10a-hexahydrophenanthren-2-one;bis((4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one);[(4R,4'aS,5R,8'aS,10'aR)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;(4aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one;[(4R,4'aR,5R)-1',1',4,4'a,5-pentamethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]methanol;(4bS,8aR,10aR)-10a-(2-chloroethenyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];(4bR,8aR,10aS)-10a-ethynyl-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bR,8aR,10aR)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(2-trimethylsilylethynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(2R,3S)-butane-2,3-diol;methane is sourced from PubChem (CID 159591138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).