azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C48H77NO13 — CID 160796399

IUPACazanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.CCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.[NH4+]
InChIInChI=1S/C24H38O7.C24H36O6.H3N/c1-5-24(3,4)23(30)31-20-12-17(26)10-15-7-6-14(2)19(22(15)20)9-8-16(25)11-18(27)13-21(28)29;1-5-24(3,4)23(28)30-20-12-16(25)10-15-7-6-14(2)19(22(15)20)9-8-18-11-17(26)13-21(27)29-18;/h6-7,10,14,16-20,22,25-27H,5,8-9,11-13H2,1-4H3,(H,28,29);6-7,10,14,16-20,22,25-26H,5,8-9,11-13H2,1-4H3;1H3/t14-,16+,17-,18+,19-,20-,22-;14-,16-,17+,18+,19-,20-,22-;/m00./s1
InChIKeySNICYLYQGJMITL-VGMDTFMISA-N
MW876.14 g/mol
LogP5.18
Rot. Bonds16

About azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 160796399) has the molecular formula C48H77NO13 and a molecular weight of 876.14 g/mol. Its IUPAC name is azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Nameazanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID160796399
Molecular FormulaC48H77NO13
Molecular Weight876.14 g/mol
Exact Mass875.54
IUPAC Nameazanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.CCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.[NH4+]
InChIInChI=1S/C24H38O7.C24H36O6.H3N/c1-5-24(3,4)23(30)31-20-12-17(26)10-15-7-6-14(2)19(22(15)20)9-8-16(25)11-18(27)13-21(28)29;1-5-24(3,4)23(28)30-20-12-16(25)10-15-7-6-14(2)19(22(15)20)9-8-18-11-17(26)13-21(27)29-18;/h6-7,10,14,16-20,22,25-27H,5,8-9,11-13H2,1-4H3,(H,28,29);6-7,10,14,16-20,22,25-26H,5,8-9,11-13H2,1-4H3;1H3/t14-,16+,17-,18+,19-,20-,22-;14-,16-,17+,18+,19-,20-,22-;/m00./s1
InChIKeySNICYLYQGJMITL-VGMDTFMISA-N
XLogP5.18
TPSA256.68 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500876.14
LogP ≤ 55.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 160796399) is azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.CCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.[NH4+].
What is the InChIKey of azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is SNICYLYQGJMITL-VGMDTFMISA-N. The full InChI is InChI=1S/C24H38O7.C24H36O6.H3N/c1-5-24(3,4)23(30)31-20-12-17(26)10-15-7-6-14(2)19(22(15)20)9-8-16(25)11-18(27)13-21(28)29;1-5-24(3,4)23(28)30-20-12-16(25)10-15-7-6-14(2)19(22(15)20)9-8-18-11-17(26)13-21(27)29-18;/h6-7,10,14,16-20,22,25-27H,5,8-9,11-13H2,1-4H3,(H,28,29);6-7,10,14,16-20,22,25-26H,5,8-9,11-13H2,1-4H3;1H3/t14-,16+,17-,18+,19-,20-,22-;14-,16-,17+,18+,19-,20-,22-;/m00./s1.
What are the key properties of azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 876.14 g/mol, XLogP of 5.18, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate;[(1S,3R,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 160796399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).