(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one

C137H181N7O19 — CID 164980450

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)/C=C/N(C)C.COC(=O)[C@]1(C)[C@@H](NN)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OC(c4ccccc4)c4ccccc4)CC[C@]3(C)CC[C@]21C.COC(=O)[C@]1(C)[C@@H](n2nccc2C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OC(c4ccccc4)c4ccccc4)CC[C@]3(C)CC[C@]21C.Cc1oc(=O)oc1COC(=O)[C@]1(C)[C@@H](n2nccc2C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C
InChIInChI=1S/C48H60N2O5.C44H58N2O5.C39H52N2O8.C6H11NO/c1-31-21-28-49-50(31)38-20-22-45(4)37(48(38,7)42(53)54-8)19-23-47(6)40(45)36(51)29-34-35-30-44(3,25-24-43(35,2)26-27-46(34,47)5)41(52)55-39(32-15-11-9-12-16-32)33-17-13-10-14-18-33;1-39-22-23-40(2,37(48)51-35(28-14-10-8-11-15-28)29-16-12-9-13-17-29)27-31(39)30-26-32(47)36-41(3)20-19-34(46-45)44(6,38(49)50-7)33(41)18-21-43(36,5)42(30,4)25-24-39;1-22-11-18-40-41(22)29-10-12-36(5)28(39(29,8)32(45)47-21-27-23(2)48-33(46)49-27)9-13-38(7)30(36)26(42)19-24-25-20-35(4,31(43)44)15-14-34(25,3)16-17-37(24,38)6;1-6(8)4-5-7(2)3/h9-18,21,28-29,35,37-40H,19-20,22-27,30H2,1-8H3;8-17,26,31,33-36,46H,18-25,27,45H2,1-7H3;11,18-19,25,28-30H,9-10,12-17,20-21H2,1-8H3,(H,43,44);4-5H,1-3H3/b;;;5-4+/t35-,37+,38-,40+,43+,44-,45-,46+,47+,48-;31-,33+,34-,36+,39+,40-,41-,42+,43+,44-;25-,28+,29-,30+,34+,35-,36-,37+,38+,39-;/m000./s1
InChIKeyFKEBKVQUQHLLEC-ZKQUEVJHSA-N
MW2229.98 g/mol
LogP26.51
Rot. Bonds19

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one (PubChem CID 164980450) has the molecular formula C137H181N7O19 and a molecular weight of 2229.98 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one
PubChem CID164980450
Molecular FormulaC137H181N7O19
Molecular Weight2229.98 g/mol
Exact Mass2228.34
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one
SMILESCC(=O)/C=C/N(C)C.COC(=O)[C@]1(C)[C@@H](NN)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OC(c4ccccc4)c4ccccc4)CC[C@]3(C)CC[C@]21C.COC(=O)[C@]1(C)[C@@H](n2nccc2C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OC(c4ccccc4)c4ccccc4)CC[C@]3(C)CC[C@]21C.Cc1oc(=O)oc1COC(=O)[C@]1(C)[C@@H](n2nccc2C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C
InChIInChI=1S/C48H60N2O5.C44H58N2O5.C39H52N2O8.C6H11NO/c1-31-21-28-49-50(31)38-20-22-45(4)37(48(38,7)42(53)54-8)19-23-47(6)40(45)36(51)29-34-35-30-44(3,25-24-43(35,2)26-27-46(34,47)5)41(52)55-39(32-15-11-9-12-16-32)33-17-13-10-14-18-33;1-39-22-23-40(2,37(48)51-35(28-14-10-8-11-15-28)29-16-12-9-13-17-29)27-31(39)30-26-32(47)36-41(3)20-19-34(46-45)44(6,38(49)50-7)33(41)18-21-43(36,5)42(30,4)25-24-39;1-22-11-18-40-41(22)29-10-12-36(5)28(39(29,8)32(45)47-21-27-23(2)48-33(46)49-27)9-13-38(7)30(36)26(42)19-24-25-20-35(4,31(43)44)15-14-34(25,3)16-17-37(24,38)6;1-6(8)4-5-7(2)3/h9-18,21,28-29,35,37-40H,19-20,22-27,30H2,1-8H3;8-17,26,31,33-36,46H,18-25,27,45H2,1-7H3;11,18-19,25,28-30H,9-10,12-17,20-21H2,1-8H3,(H,43,44);4-5H,1-3H3/b;;;5-4+/t35-,37+,38-,40+,43+,44-,45-,46+,47+,48-;31-,33+,34-,36+,39+,40-,41-,42+,43+,44-;25-,28+,29-,30+,34+,35-,36-,37+,38+,39-;/m000./s1
InChIKeyFKEBKVQUQHLLEC-ZKQUEVJHSA-N
XLogP26.51
TPSA357.36 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms163
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002229.98
LogP ≤ 526.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one (CID 164980450) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one is CC(=O)/C=C/N(C)C.COC(=O)[C@]1(C)[C@@H](NN)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OC(c4ccccc4)c4ccccc4)CC[C@]3(C)CC[C@]21C.COC(=O)[C@]1(C)[C@@H](n2nccc2C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)OC(c4ccccc4)c4ccccc4)CC[C@]3(C)CC[C@]21C.Cc1oc(=O)oc1COC(=O)[C@]1(C)[C@@H](n2nccc2C)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one?
The InChIKey is FKEBKVQUQHLLEC-ZKQUEVJHSA-N. The full InChI is InChI=1S/C48H60N2O5.C44H58N2O5.C39H52N2O8.C6H11NO/c1-31-21-28-49-50(31)38-20-22-45(4)37(48(38,7)42(53)54-8)19-23-47(6)40(45)36(51)29-34-35-30-44(3,25-24-43(35,2)26-27-46(34,47)5)41(52)55-39(32-15-11-9-12-16-32)33-17-13-10-14-18-33;1-39-22-23-40(2,37(48)51-35(28-14-10-8-11-15-28)29-16-12-9-13-17-29)27-31(39)30-26-32(47)36-41(3)20-19-34(46-45)44(6,38(49)50-7)33(41)18-21-43(36,5)42(30,4)25-24-39;1-22-11-18-40-41(22)29-10-12-36(5)28(39(29,8)32(45)47-21-27-23(2)48-33(46)49-27)9-13-38(7)30(36)26(42)19-24-25-20-35(4,31(43)44)15-14-34(25,3)16-17-37(24,38)6;1-6(8)4-5-7(2)3/h9-18,21,28-29,35,37-40H,19-20,22-27,30H2,1-8H3;8-17,26,31,33-36,46H,18-25,27,45H2,1-7H3;11,18-19,25,28-30H,9-10,12-17,20-21H2,1-8H3,(H,43,44);4-5H,1-3H3/b;;;5-4+/t35-,37+,38-,40+,43+,44-,45-,46+,47+,48-;31-,33+,34-,36+,39+,40-,41-,42+,43+,44-;25-,28+,29-,30+,34+,35-,36-,37+,38+,39-;/m000./s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one?
(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one has a molecular weight of 2229.98 g/mol, XLogP of 26.51, 19 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-2,4a,6a,6b,9,12a-hexamethyl-10-(5-methylpyrazol-1-yl)-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;2-O-benzhydryl 9-O-methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydrazinyl-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,9-dicarboxylate;(E)-4-(dimethylamino)but-3-en-2-one is sourced from PubChem (CID 164980450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).