37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one

C50H72O14 — CID 2434

IUPAC37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one
SMILESC=C(C)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9CC(C)C8OC7CC6OC5(C)CC5OC5C4OC3CC2O1
InChIInChI=1S/C50H72O14/c1-23(2)12-26-15-35(51)50(9)39(53-26)17-29-30(61-50)16-31-44(58-29)45-34(59-45)21-48(7)40(56-31)22-49(8)38(62-48)19-37-46(5,64-49)11-10-27-42(60-37)24(3)13-28-33(54-27)20-47(6)36(55-28)18-32-43(63-47)25(4)14-41(52)57-32/h14,24,26-40,42-45,51H,1,10-13,15-22H2,2-9H3
InChIKeyMTCJNAGZIHSPEX-UHFFFAOYSA-N
MW897.11 g/mol
LogP5.50
Rot. Bonds2

About 37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one

37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one (PubChem CID 2434) has the molecular formula C50H72O14 and a molecular weight of 897.11 g/mol. Its IUPAC name is 37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one.

Molecular Properties

Compound Name37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one
PubChem CID2434
Molecular FormulaC50H72O14
Molecular Weight897.11 g/mol
Exact Mass896.49
IUPAC Name37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one
SMILESC=C(C)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9CC(C)C8OC7CC6OC5(C)CC5OC5C4OC3CC2O1
InChIInChI=1S/C50H72O14/c1-23(2)12-26-15-35(51)50(9)39(53-26)17-29-30(61-50)16-31-44(58-29)45-34(59-45)21-48(7)40(56-31)22-49(8)38(62-48)19-37-46(5,64-49)11-10-27-42(60-37)24(3)13-28-33(54-27)20-47(6)36(55-28)18-32-43(63-47)25(4)14-41(52)57-32/h14,24,26-40,42-45,51H,1,10-13,15-22H2,2-9H3
InChIKeyMTCJNAGZIHSPEX-UHFFFAOYSA-N
XLogP5.50
TPSA151.36 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.11
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one?
The IUPAC name of 37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one (CID 2434) is 37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one.
What is the SMILES notation for 37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one?
The canonical SMILES for 37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one is C=C(C)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9CC(C)C8OC7CC6OC5(C)CC5OC5C4OC3CC2O1.
What is the InChIKey of 37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one?
The InChIKey is MTCJNAGZIHSPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72O14/c1-23(2)12-26-15-35(51)50(9)39(53-26)17-29-30(61-50)16-31-44(58-29)45-34(59-45)21-48(7)40(56-31)22-49(8)38(62-48)19-37-46(5,64-49)11-10-27-42(60-37)24(3)13-28-33(54-27)20-47(6)36(55-28)18-32-43(63-47)25(4)14-41(52)57-32/h14,24,26-40,42-45,51H,1,10-13,15-22H2,2-9H3.
What are the key properties of 37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one?
37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one has a molecular weight of 897.11 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one is sourced from PubChem (CID 2434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).