(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde

C149H190Cl2F3N3O35 — CID 164986460

About (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 164986460) has the molecular formula C149H190Cl2F3N3O35 and a molecular weight of 2711.04 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 164986460
• Molecular Formula: C149H190Cl2F3N3O35
• Molecular Weight: 2711.04 g/mol
• Exact Mass: 2708.25
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: COC(=O)CCC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OCc1oc(=O)oc1C.COC(=O)CCC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC(c5ccccc5)c5ccccc5)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OCc1oc(=O)oc1C.COC(=O)CCC(=O)O.Cc1oc(=O)oc1COC(=O)[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC(c6ccccc6)c6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1N.ClCCl.O=CC(F)(F)F
• InChI: InChI=1S/C53H65NO11.C48H59NO8.C40H55NO11.C5H8O4.C2HF3O.CH2Cl2/c1-32-38(64-47(60)63-32)31-62-46(59)53(7)39-21-24-52(6)44(50(39,4)23-22-40(53)54-41(56)19-20-42(57)61-8)37(55)29-35-36-30-49(3,26-25-48(36,2)27-28-51(35,52)5)45(58)65-43(33-15-11-9-12-16-33)34-17-13-10-14-18-34;1-29-35(56-42(53)55-29)28-54-41(52)48(7)36-18-21-47(6)39(45(36,4)20-19-37(48)49)34(50)26-32-33-27-44(3,23-22-43(33,2)24-25-46(32,47)5)40(51)57-38(30-14-10-8-11-15-30)31-16-12-9-13-17-31;1-22-26(52-34(48)51-22)21-50-33(47)40(7)27-11-14-39(6)31(37(27,4)13-12-28(40)41-29(43)9-10-30(44)49-8)25(42)19-23-24-20-36(3,32(45)46)16-15-35(24,2)17-18-38(23,39)5;1-9-5(8)3-2-4(6)7;3-2(4,5)1-6;2-1-3/h9-18,29,36,39-40,43-44H,19-28,30-31H2,1-8H3,(H,54,56);8-17,26,33,36-39H,18-25,27-28,49H2,1-7H3;19,24,27-28,31H,9-18,20-21H2,1-8H3,(H,41,43)(H,45,46);2-3H2,1H3,(H,6,7);1H;1H2/t36-,39+,40-,44+,48+,49-,50-,51+,52+,53-;33-,36+,37-,39+,43+,44-,45-,46+,47+,48-;24-,27+,28-,31+,35+,36-,37-,38+,39+,40-;;;/m000.../s1
• InChIKey: GFQILGSLEVJKOJ-REZXNKBHSA-N
• XLogP: 26.78
• TPSA: 567.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2711.04
LogP ≤ 5	26.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde (CID 164986460) is (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde is COC(=O)CCC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OCc1oc(=O)oc1C.COC(=O)CCC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)OC(c5ccccc5)c5ccccc5)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)OCc1oc(=O)oc1C.COC(=O)CCC(=O)O.Cc1oc(=O)oc1COC(=O)[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC(c6ccccc6)c6ccccc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1N.ClCCl.O=CC(F)(F)F.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is GFQILGSLEVJKOJ-REZXNKBHSA-N. The full InChI is InChI=1S/C53H65NO11.C48H59NO8.C40H55NO11.C5H8O4.C2HF3O.CH2Cl2/c1-32-38(64-47(60)63-32)31-62-46(59)53(7)39-21-24-52(6)44(50(39,4)23-22-40(53)54-41(56)19-20-42(57)61-8)37(55)29-35-36-30-49(3,26-25-48(36,2)27-28-51(35,52)5)45(58)65-43(33-15-11-9-12-16-33)34-17-13-10-14-18-34;1-29-35(56-42(53)55-29)28-54-41(52)48(7)36-18-21-47(6)39(45(36,4)20-19-37(48)49)34(50)26-32-33-27-44(3,23-22-43(33,2)24-25-46(32,47)5)40(51)57-38(30-14-10-8-11-15-30)31-16-12-9-13-17-31;1-22-26(52-34(48)51-22)21-50-33(47)40(7)27-11-14-39(6)31(37(27,4)13-12-28(40)41-29(43)9-10-30(44)49-8)25(42)19-23-24-20-36(3,32(45)46)16-15-35(24,2)17-18-38(23,39)5;1-9-5(8)3-2-4(6)7;3-2(4,5)1-6;2-1-3/h9-18,29,36,39-40,43-44H,19-28,30-31H2,1-8H3,(H,54,56);8-17,26,33,36-39H,18-25,27-28,49H2,1-7H3;19,24,27-28,31H,9-18,20-21H2,1-8H3,(H,41,43)(H,45,46);2-3H2,1H3,(H,6,7);1H;1H2/t36-,39+,40-,44+,48+,49-,50-,51+,52+,53-;33-,36+,37-,39+,43+,44-,45-,46+,47+,48-;24-,27+,28-,31+,35+,36-,37-,38+,39+,40-;;;/m000.../s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

(2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 2711.04 g/mol, XLogP of 26.78, 29 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-2,4a,6a,6b,9,12a-hexamethyl-9-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-amino-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;2-O-benzhydryl 9-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-[(4-methoxy-4-oxobutanoyl)amino]-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;dichloromethane;4-methoxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 164986460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).