(1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane

C50H92O27 — CID 102298713

About (1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane

(1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane (PubChem CID 102298713) has the molecular formula C50H92O27 and a molecular weight of 1125.26 g/mol. Its IUPAC name is (1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane.

Molecular Properties

• Compound Name: (1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane
• PubChem CID: 102298713
• Molecular Formula: C50H92O27
• Molecular Weight: 1125.26 g/mol
• Exact Mass: 1124.58
• IUPAC Name: (1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane
• SMILES: COC[C@H]1O[C@@]2(COCCOCCOCCO[C@@]3(CO[C@@]4(CO[C@@]5(CO2)O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]5OC)O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]4OC)O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]3OC)[C@H](OC)[C@@H](OC)[C@H]1OC
• InChI: InChI=1S/C50H92O27/c1-51-23-31-35(55-5)39(59-9)43(63-13)47(74-31)27-69-20-19-67-17-18-68-21-22-70-48(44(64-14)40(60-10)36(56-6)32(75-48)24-52-2)28-72-50(46(66-16)42(62-12)38(58-8)34(77-50)26-54-4)30-73-49(29-71-47)45(65-15)41(61-11)37(57-7)33(76-49)25-53-3/h31-46H,17-30H2,1-16H3/t31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+/m1/s1
• InChIKey: SLBXZFRPYURVFX-FJZCSZGNSA-N
• XLogP: -0.74
• TPSA: 249.21 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.26
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane?

The IUPAC name of (1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane (CID 102298713) is (1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane.

What is the SMILES notation for (1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane?

The canonical SMILES for (1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane is COC[C@H]1O[C@@]2(COCCOCCOCCO[C@@]3(CO[C@@]4(CO[C@@]5(CO2)O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]5OC)O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]4OC)O[C@H](COC)[C@H](OC)[C@H](OC)[C@H]3OC)[C@H](OC)[C@@H](OC)[C@H]1OC.

What is the InChIKey of (1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane?

The InChIKey is SLBXZFRPYURVFX-FJZCSZGNSA-N. The full InChI is InChI=1S/C50H92O27/c1-51-23-31-35(55-5)39(59-9)43(63-13)47(74-31)27-69-20-19-67-17-18-68-21-22-70-48(44(64-14)40(60-10)36(56-6)32(75-48)24-52-2)28-72-50(46(66-16)42(62-12)38(58-8)34(77-50)26-54-4)30-73-49(29-71-47)45(65-15)41(61-11)37(57-7)33(76-49)25-53-3/h31-46H,17-30H2,1-16H3/t31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+/m1/s1.

What are the key properties of (1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane?

(1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane has a molecular weight of 1125.26 g/mol, XLogP of -0.74, 20 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4R,6S,9S,11R,12S,13S,14R,17S,19R,20S,21S,22R,25S,27R,28S,29S,30R)-1,2,3,12,13,14,20,21,22,28,29,30-dodecamethoxy-4,11,19,27-tetrakis(methoxymethyl)-5,7,10,15,18,23,26,31,34,37,40-undecaoxatetraspiro[5.2.59.2.517.2.525.116]hentetracontane is sourced from PubChem (CID 102298713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).