dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde

C173H269BrK2N10O19S3 — CID 158425335

IUPACdipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde
SMILESC=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(Cc6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(Cc6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(Cc6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.COC(=O)c1ccc(CBr)cc1.NCCCN1CCS(=O)(=O)CC1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C45H71N3O4S.C44H69N3O4S.C38H55NO3.C29H47NO.C9H9BrO2.C7H16N2O2S.CH2O3.2K.H/c1-32(2)35-16-19-45(31-46-23-9-24-47-26-28-53(50,51)29-27-47)21-20-43(6)36(39(35)45)14-15-38-42(5)22-25-48(41(3,4)37(42)17-18-44(38,43)7)30-33-10-12-34(13-11-33)40(49)52-8;1-31(2)34-15-18-44(30-45-22-8-23-46-25-27-52(50,51)28-26-46)20-19-42(6)35(38(34)44)13-14-37-41(5)21-24-47(29-32-9-11-33(12-10-32)39(48)49)40(3,4)36(41)16-17-43(37,42)7;1-25(2)28-15-18-38(24-40)20-19-36(6)29(32(28)38)13-14-31-35(5)21-22-39(34(3,4)30(35)16-17-37(31,36)7)23-26-9-11-27(12-10-26)33(41)42-8;1-19(2)20-10-13-29(18-31)15-14-27(6)21(24(20)29)8-9-23-26(5)16-17-30-25(3,4)22(26)11-12-28(23,27)7;1-12-9(11)8-4-2-7(6-10)3-5-8;8-2-1-3-9-4-6-12(10,11)7-5-9;2-1-4-3;;;/h10-13,35-39,46H,1,9,14-31H2,2-8H3;9-12,34-38,45H,1,8,13-30H2,2-7H3,(H,48,49);9-12,24,28-32H,1,13-23H2,2-8H3;18,20-24,30H,1,8-17H2,2-7H3;2-5H,6H2,1H3;1-8H2;1,3H;;;/q;;;;;;;2*+1;-1/p-1/t35-,36+,37-,38+,39+,42-,43+,44+,45+;34-,35+,36-,37+,38+,41-,42+,43+,44+;28-,29+,30-,31+,32+,35-,36+,37+,38+;20-,21+,22-,23+,24+,26-,27+,28+,29+;;;;;;/m0000....../s1
InChIKeyGJQGRZVAIJJFES-CJPVZIJPSA-M
MW3047.41 g/mol
LogP25.20
Rot. Bonds33

About dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde

dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde (PubChem CID 158425335) has the molecular formula C173H269BrK2N10O19S3 and a molecular weight of 3047.41 g/mol. Its IUPAC name is dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde.

Molecular Properties

Compound Namedipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde
PubChem CID158425335
Molecular FormulaC173H269BrK2N10O19S3
Molecular Weight3047.41 g/mol
Exact Mass3043.80
IUPAC Namedipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde
SMILESC=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(Cc6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(Cc6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(Cc6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.COC(=O)c1ccc(CBr)cc1.NCCCN1CCS(=O)(=O)CC1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C45H71N3O4S.C44H69N3O4S.C38H55NO3.C29H47NO.C9H9BrO2.C7H16N2O2S.CH2O3.2K.H/c1-32(2)35-16-19-45(31-46-23-9-24-47-26-28-53(50,51)29-27-47)21-20-43(6)36(39(35)45)14-15-38-42(5)22-25-48(41(3,4)37(42)17-18-44(38,43)7)30-33-10-12-34(13-11-33)40(49)52-8;1-31(2)34-15-18-44(30-45-22-8-23-46-25-27-52(50,51)28-26-46)20-19-42(6)35(38(34)44)13-14-37-41(5)21-24-47(29-32-9-11-33(12-10-32)39(48)49)40(3,4)36(41)16-17-43(37,42)7;1-25(2)28-15-18-38(24-40)20-19-36(6)29(32(28)38)13-14-31-35(5)21-22-39(34(3,4)30(35)16-17-37(31,36)7)23-26-9-11-27(12-10-26)33(41)42-8;1-19(2)20-10-13-29(18-31)15-14-27(6)21(24(20)29)8-9-23-26(5)16-17-30-25(3,4)22(26)11-12-28(23,27)7;1-12-9(11)8-4-2-7(6-10)3-5-8;8-2-1-3-9-4-6-12(10,11)7-5-9;2-1-4-3;;;/h10-13,35-39,46H,1,9,14-31H2,2-8H3;9-12,34-38,45H,1,8,13-30H2,2-7H3,(H,48,49);9-12,24,28-32H,1,13-23H2,2-8H3;18,20-24,30H,1,8-17H2,2-7H3;2-5H,6H2,1H3;1-8H2;1,3H;;;/q;;;;;;;2*+1;-1/p-1/t35-,36+,37-,38+,39+,42-,43+,44+,45+;34-,35+,36-,37+,38+,41-,42+,43+,44+;28-,29+,30-,31+,32+,35-,36+,37+,38+;20-,21+,22-,23+,24+,26-,27+,28+,29+;;;;;;/m0000....../s1
InChIKeyGJQGRZVAIJJFES-CJPVZIJPSA-M
XLogP25.20
TPSA383.67 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003047.41
LogP ≤ 525.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Analyze dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde with MolForge

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Related Compounds

3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;2-fluoro-5-isocyanopyridine;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-17-(6-isocyano-3-pyridinyl)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde;methane;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde
CID 158870341
2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid
CID 162235028
2-methyl-2-[[2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]acetyl]amino]propanoic acid
CID 159131264
2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 145428737
4-[5a,5b,8,8,11a-pentamethyl-3a-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 72664566
3,3-dimethyl-5-oxo-5-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pentanoic acid
CID 158501565
ethyl 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-1,3-thiazole-5-carboxylate
CID 139558902
4-[5a,5b,8,8,11a-pentamethyl-3a-[(3-piperidin-1-ylpropylamino)methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 78127045
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[2-(4-methoxycarbonylphenyl)ethylamino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 71597820
4-[3a-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoylamino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 78127065
4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pentyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;acetic acid;tert-butyl 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-oxoethyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;tert-butyl 4-[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
CID 159727172
(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-7-fluorobicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 155393412

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde?
The IUPAC name of dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde (CID 158425335) is dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde.
What is the SMILES notation for dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde?
The canonical SMILES for dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde is C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(Cc6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(Cc6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(Cc6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.COC(=O)c1ccc(CBr)cc1.NCCCN1CCS(=O)(=O)CC1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde?
The InChIKey is GJQGRZVAIJJFES-CJPVZIJPSA-M. The full InChI is InChI=1S/C45H71N3O4S.C44H69N3O4S.C38H55NO3.C29H47NO.C9H9BrO2.C7H16N2O2S.CH2O3.2K.H/c1-32(2)35-16-19-45(31-46-23-9-24-47-26-28-53(50,51)29-27-47)21-20-43(6)36(39(35)45)14-15-38-42(5)22-25-48(41(3,4)37(42)17-18-44(38,43)7)30-33-10-12-34(13-11-33)40(49)52-8;1-31(2)34-15-18-44(30-45-22-8-23-46-25-27-52(50,51)28-26-46)20-19-42(6)35(38(34)44)13-14-37-41(5)21-24-47(29-32-9-11-33(12-10-32)39(48)49)40(3,4)36(41)16-17-43(37,42)7;1-25(2)28-15-18-38(24-40)20-19-36(6)29(32(28)38)13-14-31-35(5)21-22-39(34(3,4)30(35)16-17-37(31,36)7)23-26-9-11-27(12-10-26)33(41)42-8;1-19(2)20-10-13-29(18-31)15-14-27(6)21(24(20)29)8-9-23-26(5)16-17-30-25(3,4)22(26)11-12-28(23,27)7;1-12-9(11)8-4-2-7(6-10)3-5-8;8-2-1-3-9-4-6-12(10,11)7-5-9;2-1-4-3;;;/h10-13,35-39,46H,1,9,14-31H2,2-8H3;9-12,34-38,45H,1,8,13-30H2,2-7H3,(H,48,49);9-12,24,28-32H,1,13-23H2,2-8H3;18,20-24,30H,1,8-17H2,2-7H3;2-5H,6H2,1H3;1-8H2;1,3H;;;/q;;;;;;;2*+1;-1/p-1/t35-,36+,37-,38+,39+,42-,43+,44+,45+;34-,35+,36-,37+,38+,41-,42+,43+,44+;28-,29+,30-,31+,32+,35-,36+,37+,38+;20-,21+,22-,23+,24+,26-,27+,28+,29+;;;;;;/m0000....../s1.
What are the key properties of dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde?
dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde has a molecular weight of 3047.41 g/mol, XLogP of 25.20, 33 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine;4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoic acid;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;methyl 4-[[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-5-formyl-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]methyl]benzoate;oxido formate;(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde is sourced from PubChem (CID 158425335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).