2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal

C50H70O15 — CID 162860016

About 2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal

2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal (PubChem CID 162860016) has the molecular formula C50H70O15 and a molecular weight of 911.09 g/mol. Its IUPAC name is 2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal.

Molecular Properties

• Compound Name: 2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal
• PubChem CID: 162860016
• Molecular Formula: C50H70O15
• Molecular Weight: 911.09 g/mol
• Exact Mass: 910.47
• IUPAC Name: 2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal
• SMILES: C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C[C@@H]5O[C@@H]5[C@H]4O[C@H]3C[C@H]2O1
• InChI: InChI=1S/C50H70O15/c1-23(22-51)11-26-14-35(52)50(8)39(54-26)16-29-30(62-50)15-31-44(59-29)45-34(60-45)20-48(6)40(57-31)21-49(7)38(63-48)18-37-46(4,65-49)10-9-27-42(61-37)24(2)12-28-33(55-27)19-47(5)36(56-28)17-32-43(64-47)25(3)13-41(53)58-32/h13,22,24,26-40,42-45,52H,1,9-12,14-21H2,2-8H3/t24-,26-,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-,40-,42-,43-,44+,45+,46-,47+,48+,49+,50+/m1/s1
• InChIKey: XXPMBLWPRXRSBN-IRJZHXJYSA-N
• XLogP: 4.68
• TPSA: 168.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.09
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal?

The IUPAC name of 2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal (CID 162860016) is 2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal.

What is the SMILES notation for 2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal?

The canonical SMILES for 2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal is C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C[C@@H]5O[C@@H]5[C@H]4O[C@H]3C[C@H]2O1.

What is the InChIKey of 2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal?

The InChIKey is XXPMBLWPRXRSBN-IRJZHXJYSA-N. The full InChI is InChI=1S/C50H70O15/c1-23(22-51)11-26-14-35(52)50(8)39(54-26)16-29-30(62-50)15-31-44(59-29)45-34(60-45)20-48(6)40(57-31)21-49(7)38(63-48)18-37-46(4,65-49)10-9-27-42(61-37)24(2)12-28-33(55-27)19-47(5)36(56-28)17-32-43(64-47)25(3)13-41(53)58-32/h13,22,24,26-40,42-45,52H,1,9-12,14-21H2,2-8H3/t24-,26-,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-,40-,42-,43-,44+,45+,46-,47+,48+,49+,50+/m1/s1.

What are the key properties of 2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal?

2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal has a molecular weight of 911.09 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-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-39-yl]methyl]prop-2-enal is sourced from PubChem (CID 162860016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).