(4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one

C167H218F9NO19 — CID 160586934

IUPAC(4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one
SMILESC=C1CC[C@]2(C)[C@H](CC[C@]3(C)c4c(O)cc(C)cc4C[C@@H]23)C1(C)C.C=C1CC[C@]2(C)[C@H]3Cc4cc(C)cc(O)c4[C@]3(C)CC[C@H]2C1(C)C.COc1cc2c(c(OC)c1)[C@@]1(C)CC[C@@H]3C(C)(C)[C@H](OC(=O)[C@@](CO)(c4ccccc4)C(F)(F)F)CC[C@@]3(C)[C@@H]1C2.COc1cc2c(c(OC)c1)[C@@]1(C)CC[C@@H]3C(C)(C)[C@H](OC(=O)[C@](CO)(c4ccccc4)C(F)(F)F)CC[C@@]3(C)[C@@H]1C2.COc1cc2c(c(OC)c1)[C@]1(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@](CO)(c4ccccc4)C(F)(F)F)CC[C@]3(C)[C@H]1C2.Cc1cc(O)c2c(c1)C[C@H]1[C@]3(C)CCC(=O)NC(C)(C)[C@H]3CC[C@]21C
InChIInChI=1S/3C33H41F3O5.2C23H32O.C22H31NO2/c3*1-29(2)24-12-14-31(4)25(17-20-16-22(39-5)18-23(40-6)27(20)31)30(24,3)15-13-26(29)41-28(38)32(19-37,33(34,35)36)21-10-8-7-9-11-21;2*1-14-11-16-13-19-22(5)9-7-15(2)21(3,4)18(22)8-10-23(19,6)20(16)17(24)12-14;1-13-10-14-12-17-21(4)9-7-18(25)23-20(2,3)16(21)6-8-22(17,5)19(14)15(24)11-13/h3*7-11,16,18,24-26,37H,12-15,17,19H2,1-6H3;2*11-12,18-19,24H,2,7-10,13H2,1,3-6H3;10-11,16-17,24H,6-9,12H2,1-5H3,(H,23,25)/t2*24-,25+,26-,30-,31+,32+;24-,25+,26-,30-,31+,32-;2*18-,19+,22-,23+;16-,17+,21-,22+/m101101/s1
InChIKeyRCMZNVJSTQJLRQ-LWETXQEJSA-N
MW2714.55 g/mol
LogP36.41
Rot. Bonds18

About (4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one

(4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one (PubChem CID 160586934) has the molecular formula C167H218F9NO19 and a molecular weight of 2714.55 g/mol. Its IUPAC name is (4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one.

Molecular Properties

Compound Name(4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one
PubChem CID160586934
Molecular FormulaC167H218F9NO19
Molecular Weight2714.55 g/mol
Exact Mass2712.60
IUPAC Name(4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one
SMILESC=C1CC[C@]2(C)[C@H](CC[C@]3(C)c4c(O)cc(C)cc4C[C@@H]23)C1(C)C.C=C1CC[C@]2(C)[C@H]3Cc4cc(C)cc(O)c4[C@]3(C)CC[C@H]2C1(C)C.COc1cc2c(c(OC)c1)[C@@]1(C)CC[C@@H]3C(C)(C)[C@H](OC(=O)[C@@](CO)(c4ccccc4)C(F)(F)F)CC[C@@]3(C)[C@@H]1C2.COc1cc2c(c(OC)c1)[C@@]1(C)CC[C@@H]3C(C)(C)[C@H](OC(=O)[C@](CO)(c4ccccc4)C(F)(F)F)CC[C@@]3(C)[C@@H]1C2.COc1cc2c(c(OC)c1)[C@]1(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@](CO)(c4ccccc4)C(F)(F)F)CC[C@]3(C)[C@H]1C2.Cc1cc(O)c2c(c1)C[C@H]1[C@]3(C)CCC(=O)NC(C)(C)[C@H]3CC[C@]21C
InChIInChI=1S/3C33H41F3O5.2C23H32O.C22H31NO2/c3*1-29(2)24-12-14-31(4)25(17-20-16-22(39-5)18-23(40-6)27(20)31)30(24,3)15-13-26(29)41-28(38)32(19-37,33(34,35)36)21-10-8-7-9-11-21;2*1-14-11-16-13-19-22(5)9-7-15(2)21(3,4)18(22)8-10-23(19,6)20(16)17(24)12-14;1-13-10-14-12-17-21(4)9-7-18(25)23-20(2,3)16(21)6-8-22(17,5)19(14)15(24)11-13/h3*7-11,16,18,24-26,37H,12-15,17,19H2,1-6H3;2*11-12,18-19,24H,2,7-10,13H2,1,3-6H3;10-11,16-17,24H,6-9,12H2,1-5H3,(H,23,25)/t2*24-,25+,26-,30-,31+,32+;24-,25+,26-,30-,31+,32-;2*18-,19+,22-,23+;16-,17+,21-,22+/m101101/s1
InChIKeyRCMZNVJSTQJLRQ-LWETXQEJSA-N
XLogP36.41
TPSA284.76 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002714.55
LogP ≤ 536.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one?
The IUPAC name of (4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one (CID 160586934) is (4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one.
What is the SMILES notation for (4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one?
The canonical SMILES for (4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one is C=C1CC[C@]2(C)[C@H](CC[C@]3(C)c4c(O)cc(C)cc4C[C@@H]23)C1(C)C.C=C1CC[C@]2(C)[C@H]3Cc4cc(C)cc(O)c4[C@]3(C)CC[C@H]2C1(C)C.COc1cc2c(c(OC)c1)[C@@]1(C)CC[C@@H]3C(C)(C)[C@H](OC(=O)[C@@](CO)(c4ccccc4)C(F)(F)F)CC[C@@]3(C)[C@@H]1C2.COc1cc2c(c(OC)c1)[C@@]1(C)CC[C@@H]3C(C)(C)[C@H](OC(=O)[C@](CO)(c4ccccc4)C(F)(F)F)CC[C@@]3(C)[C@@H]1C2.COc1cc2c(c(OC)c1)[C@]1(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@](CO)(c4ccccc4)C(F)(F)F)CC[C@]3(C)[C@H]1C2.Cc1cc(O)c2c(c1)C[C@H]1[C@]3(C)CCC(=O)NC(C)(C)[C@H]3CC[C@]21C.
What is the InChIKey of (4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one?
The InChIKey is RCMZNVJSTQJLRQ-LWETXQEJSA-N. The full InChI is InChI=1S/3C33H41F3O5.2C23H32O.C22H31NO2/c3*1-29(2)24-12-14-31(4)25(17-20-16-22(39-5)18-23(40-6)27(20)31)30(24,3)15-13-26(29)41-28(38)32(19-37,33(34,35)36)21-10-8-7-9-11-21;2*1-14-11-16-13-19-22(5)9-7-15(2)21(3,4)18(22)8-10-23(19,6)20(16)17(24)12-14;1-13-10-14-12-17-21(4)9-7-18(25)23-20(2,3)16(21)6-8-22(17,5)19(14)15(24)11-13/h3*7-11,16,18,24-26,37H,12-15,17,19H2,1-6H3;2*11-12,18-19,24H,2,7-10,13H2,1,3-6H3;10-11,16-17,24H,6-9,12H2,1-5H3,(H,23,25)/t2*24-,25+,26-,30-,31+,32+;24-,25+,26-,30-,31+,32-;2*18-,19+,22-,23+;16-,17+,21-,22+/m101101/s1.
What are the key properties of (4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one?
(4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one has a molecular weight of 2714.55 g/mol, XLogP of 36.41, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one is sourced from PubChem (CID 160586934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).