magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide

C74H115BrMgO22 — CID 161044387

About magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide

magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide (PubChem CID 161044387) has the molecular formula C74H115BrMgO22 and a molecular weight of 1460.92 g/mol. Its IUPAC name is magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide.

Molecular Properties

• Compound Name: magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide
• PubChem CID: 161044387
• Molecular Formula: C74H115BrMgO22
• Molecular Weight: 1460.92 g/mol
• Exact Mass: 1458.69
• IUPAC Name: magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide
• SMILES: C#CC(O)[C@H]1CC[C@]2(O)C3CC[C@]4(O)C[C@@H](O[C@@H]5O[C@@H](C)[C@H](C)[C@H]6OC(C)(C)O[C@@H]56)C[C@H]5OC(C)(C)OC[C@]54C3C(OCOC)C[C@]12C.COCOC1C[C@]2(C)[C@@H](C=O)CC[C@]2(O)C2CC[C@]3(O)C[C@@H](O[C@@H]4O[C@@H](C)[C@H](C)[C@H]5OC(C)(C)O[C@@H]45)C[C@H]4OC(C)(C)OC[C@]43C12.[Br-].[C-]#C.[Mg+2]
• InChI: InChI=1S/C37H58O11.C35H56O11.C2H.BrH.Mg/c1-10-25(38)23-12-14-37(40)24-11-13-35(39)16-22(45-31-30-29(20(2)21(3)44-31)47-33(6,7)48-30)15-27-36(35,18-43-32(4,5)46-27)28(24)26(42-19-41-9)17-34(23,37)8;1-19-20(2)42-29(28-27(19)45-31(5,6)46-28)43-22-13-25-34(17-41-30(3,4)44-25)26-23(10-11-33(34,37)14-22)35(38)12-9-21(16-36)32(35,7)15-24(26)40-18-39-8;1-2;;/h1,20-31,38-40H,11-19H2,2-9H3;16,19-29,37-38H,9-15,17-18H2,1-8H3;1H;1H;/q;;-1;;+2/p-1/t20-,21-,22-,23+,24?,25?,26?,27+,28?,29+,30+,31-,34+,35-,36+,37-;19-,20-,21+,22-,23?,24?,25+,26?,27+,28+,29-,32+,33-,34+,35-;;;/m00.../s1
• InChIKey: TUPXTVMAYZNMFW-FCCKJMMGSA-M
• XLogP: 4.03
• TPSA: 265.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1460.92
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide?

The IUPAC name of magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide (CID 161044387) is magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide.

What is the SMILES notation for magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide?

The canonical SMILES for magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide is C#CC(O)[C@H]1CC[C@]2(O)C3CC[C@]4(O)C[C@@H](O[C@@H]5O[C@@H](C)[C@H](C)[C@H]6OC(C)(C)O[C@@H]56)C[C@H]5OC(C)(C)OC[C@]54C3C(OCOC)C[C@]12C.COCOC1C[C@]2(C)[C@@H](C=O)CC[C@]2(O)C2CC[C@]3(O)C[C@@H](O[C@@H]4O[C@@H](C)[C@H](C)[C@H]5OC(C)(C)O[C@@H]45)C[C@H]4OC(C)(C)OC[C@]43C12.[Br-].[C-]#C.[Mg+2].

What is the InChIKey of magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide?

The InChIKey is TUPXTVMAYZNMFW-FCCKJMMGSA-M. The full InChI is InChI=1S/C37H58O11.C35H56O11.C2H.BrH.Mg/c1-10-25(38)23-12-14-37(40)24-11-13-35(39)16-22(45-31-30-29(20(2)21(3)44-31)47-33(6,7)48-30)15-27-36(35,18-43-32(4,5)46-27)28(24)26(42-19-41-9)17-34(23,37)8;1-19-20(2)42-29(28-27(19)45-31(5,6)46-28)43-22-13-25-34(17-41-30(3,4)44-25)26-23(10-11-33(34,37)14-22)35(38)12-9-21(16-36)32(35,7)15-24(26)40-18-39-8;1-2;;/h1,20-31,38-40H,11-19H2,2-9H3;16,19-29,37-38H,9-15,17-18H2,1-8H3;1H;1H;/q;;-1;;+2/p-1/t20-,21-,22-,23+,24?,25?,26?,27+,28?,29+,30+,31-,34+,35-,36+,37-;19-,20-,21+,22-,23?,24?,25+,26?,27+,28+,29-,32+,33-,34+,35-;;;/m00.../s1.

What are the key properties of magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide?

magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide has a molecular weight of 1460.92 g/mol, XLogP of 4.03, 12 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-9,13-dihydroxy-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-6-carbaldehyde;(1R,3R,5R,6S,9S,13S,15S,17R)-15-[[(3aR,4R,6S,7S,7aR)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-(1-hydroxyprop-2-ynyl)-3-(methoxymethoxy)-5,19,19-trimethyl-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosane-9,13-diol;ethyne;bromide is sourced from PubChem (CID 161044387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).