(5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol

C144H219BrN4O15S4 — CID 159954124

IUPAC(5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol
SMILESC.C.C.C.C.C.C=C1CCC2C3[C@H]4OC(C)(C)O[C@@H]4[C@H]4CC(=O)C(=CO)C[C@]4(C)[C@H]3CC[C@]12C.C=C1CCC2C3[C@H]4OC(C)(C)O[C@@H]4[C@H]4CC(=O)C(Br)C[C@]4(C)[C@H]3CC[C@]12C.C=C1CCC2C3[C@H]4OC(C)(C)O[C@@H]4[C@H]4Cc5nc(C)sc5C[C@]4(C)[C@H]3CC[C@]12C.C=C1CC[C@H]2C3C(O)[C@H](O)[C@H]4Cc5nc(C)sc5C[C@]4(C)[C@H]3CC[C@]12C.C=C1CC[C@H]2[C@H](C=O)[C@@H]([C@@]3(C)Cc4sc(C)nc4C[C@@H]3C=O)CC[C@]12C.C=C1CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)Cc4sc(C)nc4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C25H35NO2S.C24H34O4.C23H33BrO3.C22H31NO2S.C22H33NO2S.C22H29NO2S.6CH4/c1-13-7-8-15-20-16(9-10-24(13,15)5)25(6)12-19-18(26-14(2)29-19)11-17(25)21-22(20)28-23(3,4)27-21;1-13-6-7-15-19-16(8-9-23(13,15)4)24(5)11-14(12-25)18(26)10-17(24)20-21(19)28-22(2,3)27-20;1-12-6-7-13-18-14(8-9-22(12,13)4)23(5)11-16(24)17(25)10-15(23)19-20(18)27-21(2,3)26-19;1-11-5-6-13-18-14(7-8-21(11,13)3)22(4)10-17-16(23-12(2)26-17)9-15(22)19(24)20(18)25;2*1-13-5-6-17-16(12-25)18(7-8-21(13,17)3)22(4)10-20-19(9-15(22)11-24)23-14(2)26-20;;;;;;/h15-17,20-22H,1,7-12H2,2-6H3;12,15-17,19-21,25H,1,6-11H2,2-5H3;13-16,18-20H,1,6-11H2,2-5H3;13-15,18-20,24-25H,1,5-10H2,2-4H3;15-18,24-25H,1,5-12H2,2-4H3;11-12,15-18H,1,5-10H2,2-4H3;6*1H4/t15?,16-,17+,20?,21+,22+,24+,25+;15?,16-,17+,19?,20+,21+,23+,24+;13?,14-,15+,16?,18?,19+,20+,22+,23+;13-,14-,15+,18?,19+,20?,21+,22+;2*15-,16+,17+,18+,21-,22+;;;;;;/m000011....../s1
InChIKeyOCMNBTPPKLMWIE-KWNUPWQYSA-N
MW2454.52 g/mol
LogP32.37
Rot. Bonds6

About (5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol

(5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol (PubChem CID 159954124) has the molecular formula C144H219BrN4O15S4 and a molecular weight of 2454.52 g/mol. Its IUPAC name is (5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol.

Molecular Properties

Compound Name(5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol
PubChem CID159954124
Molecular FormulaC144H219BrN4O15S4
Molecular Weight2454.52 g/mol
Exact Mass2451.46
IUPAC Name(5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol
SMILESC.C.C.C.C.C.C=C1CCC2C3[C@H]4OC(C)(C)O[C@@H]4[C@H]4CC(=O)C(=CO)C[C@]4(C)[C@H]3CC[C@]12C.C=C1CCC2C3[C@H]4OC(C)(C)O[C@@H]4[C@H]4CC(=O)C(Br)C[C@]4(C)[C@H]3CC[C@]12C.C=C1CCC2C3[C@H]4OC(C)(C)O[C@@H]4[C@H]4Cc5nc(C)sc5C[C@]4(C)[C@H]3CC[C@]12C.C=C1CC[C@H]2C3C(O)[C@H](O)[C@H]4Cc5nc(C)sc5C[C@]4(C)[C@H]3CC[C@]12C.C=C1CC[C@H]2[C@H](C=O)[C@@H]([C@@]3(C)Cc4sc(C)nc4C[C@@H]3C=O)CC[C@]12C.C=C1CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)Cc4sc(C)nc4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C25H35NO2S.C24H34O4.C23H33BrO3.C22H31NO2S.C22H33NO2S.C22H29NO2S.6CH4/c1-13-7-8-15-20-16(9-10-24(13,15)5)25(6)12-19-18(26-14(2)29-19)11-17(25)21-22(20)28-23(3,4)27-21;1-13-6-7-15-19-16(8-9-23(13,15)4)24(5)11-14(12-25)18(26)10-17(24)20-21(19)28-22(2,3)27-20;1-12-6-7-13-18-14(8-9-22(12,13)4)23(5)11-16(24)17(25)10-15(23)19-20(18)27-21(2,3)26-19;1-11-5-6-13-18-14(7-8-21(11,13)3)22(4)10-17-16(23-12(2)26-17)9-15(22)19(24)20(18)25;2*1-13-5-6-17-16(12-25)18(7-8-21(13,17)3)22(4)10-20-19(9-15(22)11-24)23-14(2)26-20;;;;;;/h15-17,20-22H,1,7-12H2,2-6H3;12,15-17,19-21,25H,1,6-11H2,2-5H3;13-16,18-20H,1,6-11H2,2-5H3;13-15,18-20,24-25H,1,5-10H2,2-4H3;15-18,24-25H,1,5-12H2,2-4H3;11-12,15-18H,1,5-10H2,2-4H3;6*1H4/t15?,16-,17+,20?,21+,22+,24+,25+;15?,16-,17+,19?,20+,21+,23+,24+;13?,14-,15+,16?,18?,19+,20+,22+,23+;13-,14-,15+,18?,19+,20?,21+,22+;2*15-,16+,17+,18+,21-,22+;;;;;;/m000011....../s1
InChIKeyOCMNBTPPKLMWIE-KWNUPWQYSA-N
XLogP32.37
TPSA276.37 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds6
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002454.52
LogP ≤ 532.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol?
The IUPAC name of (5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol (CID 159954124) is (5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol.
What is the SMILES notation for (5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol?
The canonical SMILES for (5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol is C.C.C.C.C.C.C=C1CCC2C3[C@H]4OC(C)(C)O[C@@H]4[C@H]4CC(=O)C(=CO)C[C@]4(C)[C@H]3CC[C@]12C.C=C1CCC2C3[C@H]4OC(C)(C)O[C@@H]4[C@H]4CC(=O)C(Br)C[C@]4(C)[C@H]3CC[C@]12C.C=C1CCC2C3[C@H]4OC(C)(C)O[C@@H]4[C@H]4Cc5nc(C)sc5C[C@]4(C)[C@H]3CC[C@]12C.C=C1CC[C@H]2C3C(O)[C@H](O)[C@H]4Cc5nc(C)sc5C[C@]4(C)[C@H]3CC[C@]12C.C=C1CC[C@H]2[C@H](C=O)[C@@H]([C@@]3(C)Cc4sc(C)nc4C[C@@H]3C=O)CC[C@]12C.C=C1CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)Cc4sc(C)nc4C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of (5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol?
The InChIKey is OCMNBTPPKLMWIE-KWNUPWQYSA-N. The full InChI is InChI=1S/C25H35NO2S.C24H34O4.C23H33BrO3.C22H31NO2S.C22H33NO2S.C22H29NO2S.6CH4/c1-13-7-8-15-20-16(9-10-24(13,15)5)25(6)12-19-18(26-14(2)29-19)11-17(25)21-22(20)28-23(3,4)27-21;1-13-6-7-15-19-16(8-9-23(13,15)4)24(5)11-14(12-25)18(26)10-17(24)20-21(19)28-22(2,3)27-20;1-12-6-7-13-18-14(8-9-22(12,13)4)23(5)11-16(24)17(25)10-15(23)19-20(18)27-21(2,3)26-19;1-11-5-6-13-18-14(7-8-21(11,13)3)22(4)10-17-16(23-12(2)26-17)9-15(22)19(24)20(18)25;2*1-13-5-6-17-16(12-25)18(7-8-21(13,17)3)22(4)10-20-19(9-15(22)11-24)23-14(2)26-20;;;;;;/h15-17,20-22H,1,7-12H2,2-6H3;12,15-17,19-21,25H,1,6-11H2,2-5H3;13-16,18-20H,1,6-11H2,2-5H3;13-15,18-20,24-25H,1,5-10H2,2-4H3;15-18,24-25H,1,5-12H2,2-4H3;11-12,15-18H,1,5-10H2,2-4H3;6*1H4/t15?,16-,17+,20?,21+,22+,24+,25+;15?,16-,17+,19?,20+,21+,23+,24+;13?,14-,15+,16?,18?,19+,20+,22+,23+;13-,14-,15+,18?,19+,20?,21+,22+;2*15-,16+,17+,18+,21-,22+;;;;;;/m000011....../s1.
What are the key properties of (5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol?
(5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol has a molecular weight of 2454.52 g/mol, XLogP of 32.37, 6 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazole-5-carbaldehyde;[(5S,6R)-6-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-5-yl]methanol;(2R,6R,7S,12R,13S,16S,20S)-10-bromo-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,7S,12R,13S,16S,20S)-10-(hydroxymethylidene)-4,4,12,16-tetramethyl-17-methylidene-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;methane;(1S,2R,10S,11R,15R,17S,21S)-2,6,13,13,21-pentamethyl-20-methylidene-12,14-dioxa-5-thia-7-azahexacyclo[14.7.0.02,10.04,8.011,15.017,21]tricosa-4(8),6-diene;(1S,2R,10S,11R,12R,14S,18S)-2,6,18-trimethyl-17-methylidene-5-thia-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6-diene-11,12-diol is sourced from PubChem (CID 159954124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).