3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane

C96H127BBr3Cl2NO13 — CID 158426831

About 3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane

3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane (PubChem CID 158426831) has the molecular formula C96H127BBr3Cl2NO13 and a molecular weight of 1825.50 g/mol. Its IUPAC name is 3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane.

Molecular Properties

• Compound Name: 3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane
• PubChem CID: 158426831
• Molecular Formula: C96H127BBr3Cl2NO13
• Molecular Weight: 1825.50 g/mol
• Exact Mass: 1820.64
• IUPAC Name: 3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane
• SMILES: BrB(Br)Br.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](CCC(=O)c3ccccc3)CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](CN)CC3C(C)(C)CCC[C@@]32C)c1.C[C@@H]1[C@@H](CCC(=O)c2ccccc2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.ClCCl.O=C(O)c1ccccc1.[2H]C#C
• InChI: InChI=1S/C32H42O4.C30H38O4.C24H37NO3.C7H6O2.C2H2.CH2Cl2.BBr3/c1-21-23(13-14-27(33)22-11-8-7-9-12-22)19-28-31(2,3)15-10-16-32(28,4)29(21)30(34)24-17-25(35-5)20-26(18-24)36-6;1-19-21(11-12-25(33)20-9-6-5-7-10-20)17-26-29(2,3)13-8-14-30(26,4)27(19)28(34)22-15-23(31)18-24(32)16-22;1-15-17(14-25)12-20-23(2,3)8-7-9-24(20,4)21(15)22(26)16-10-18(27-5)13-19(11-16)28-6;8-7(9)6-4-2-1-3-5-6;1-2;2-1-3;2-1(3)4/h7-9,11-12,17-18,20-21,23,28-29H,10,13-16,19H2,1-6H3;5-7,9-10,15-16,18-19,21,26-27,31-32H,8,11-14,17H2,1-4H3;10-11,13,15,17,20-21H,7-9,12,14,25H2,1-6H3;1-5H,(H,8,9);1-2H;1H2;/t21-,23+,28?,29-,32+;19-,21+,26+,27-,30+;15-,17-,20?,21-,24+;;;;/m111..../s1/i;;;;1D
• InChIKey: HBDPWOQJWKOSDN-VIHGUVGMSA-N
• XLogP: 24.86
• TPSA: 226.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1825.50
LogP ≤ 5	24.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane?

The IUPAC name of 3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane (CID 158426831) is 3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane.

What is the SMILES notation for 3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane?

The canonical SMILES for 3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane is BrB(Br)Br.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](CCC(=O)c3ccccc3)CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](CN)CC3C(C)(C)CCC[C@@]32C)c1.C[C@@H]1[C@@H](CCC(=O)c2ccccc2)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)c1cc(O)cc(O)c1.ClCCl.O=C(O)c1ccccc1.[2H]C#C.

What is the InChIKey of 3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane?

The InChIKey is HBDPWOQJWKOSDN-VIHGUVGMSA-N. The full InChI is InChI=1S/C32H42O4.C30H38O4.C24H37NO3.C7H6O2.C2H2.CH2Cl2.BBr3/c1-21-23(13-14-27(33)22-11-8-7-9-12-22)19-28-31(2,3)15-10-16-32(28,4)29(21)30(34)24-17-25(35-5)20-26(18-24)36-6;1-19-21(11-12-25(33)20-9-6-5-7-10-20)17-26-29(2,3)13-8-14-30(26,4)27(19)28(34)22-15-23(31)18-24(32)16-22;1-15-17(14-25)12-20-23(2,3)8-7-9-24(20,4)21(15)22(26)16-10-18(27-5)13-19(11-16)28-6;8-7(9)6-4-2-1-3-5-6;1-2;2-1-3;2-1(3)4/h7-9,11-12,17-18,20-21,23,28-29H,10,13-16,19H2,1-6H3;5-7,9-10,15-16,18-19,21,26-27,31-32H,8,11-14,17H2,1-4H3;10-11,13,15,17,20-21H,7-9,12,14,25H2,1-6H3;1-5H,(H,8,9);1-2H;1H2;/t21-,23+,28?,29-,32+;19-,21+,26+,27-,30+;15-,17-,20?,21-,24+;;;;/m111..../s1/i;;;;1D;;.

What are the key properties of 3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane?

3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane has a molecular weight of 1825.50 g/mol, XLogP of 24.86, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane is sourced from PubChem (CID 158426831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).