(1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol

C45H62O9 — CID 10865530

IUPAC(1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol
SMILESC=C[C@@H]1O[C@H]1C[C@H]1O[C@H]2C[C@@H](C)[C@H]3O[C@H]4C[C@H]5O[C@@](C)(CCOCc6ccccc6)[C@H](OCc6ccccc6)C[C@]5(C)O[C@]4(C)CC[C@@H]3O[C@@H]2C[C@]1(C)O
InChIInChI=1S/C45H62O9/c1-7-32-35(49-32)23-37-42(3,46)25-36-34(51-37)22-29(2)41-33(50-36)18-19-44(5)38(52-41)24-39-45(6,54-44)26-40(48-28-31-16-12-9-13-17-31)43(4,53-39)20-21-47-27-30-14-10-8-11-15-30/h7-17,29,32-41,46H,1,18-28H2,2-6H3/t29-,32+,33+,34+,35+,36-,37-,38+,39-,40-,41-,42+,43+,44-,45+/m1/s1
InChIKeyURONYAFJDROYJY-GYCQQFNGSA-N
MW746.98 g/mol
LogP7.26
Rot. Bonds11

About (1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol

(1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol (PubChem CID 10865530) has the molecular formula C45H62O9 and a molecular weight of 746.98 g/mol. Its IUPAC name is (1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol.

Molecular Properties

Compound Name(1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol
PubChem CID10865530
Molecular FormulaC45H62O9
Molecular Weight746.98 g/mol
Exact Mass746.44
IUPAC Name(1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol
SMILESC=C[C@@H]1O[C@H]1C[C@H]1O[C@H]2C[C@@H](C)[C@H]3O[C@H]4C[C@H]5O[C@@](C)(CCOCc6ccccc6)[C@H](OCc6ccccc6)C[C@]5(C)O[C@]4(C)CC[C@@H]3O[C@@H]2C[C@]1(C)O
InChIInChI=1S/C45H62O9/c1-7-32-35(49-32)23-37-42(3,46)25-36-34(51-37)22-29(2)41-33(50-36)18-19-44(5)38(52-41)24-39-45(6,54-44)26-40(48-28-31-16-12-9-13-17-31)43(4,53-39)20-21-47-27-30-14-10-8-11-15-30/h7-17,29,32-41,46H,1,18-28H2,2-6H3/t29-,32+,33+,34+,35+,36-,37-,38+,39-,40-,41-,42+,43+,44-,45+/m1/s1
InChIKeyURONYAFJDROYJY-GYCQQFNGSA-N
XLogP7.26
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol with MolForge

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Related Compounds

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CID 11051025
(1R,3S,5R,6S,8R,10S)-1,3,6-trimethyl-5-phenylmethoxy-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-one
CID 10896475
[(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate
CID 135048502
[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate
CID 101174350
(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11006022
(2R,3S,4aR,6S,8S,8aS)-2-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol
CID 101218628
(1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol
CID 102276421
(2R,3S,4R,6R)-6-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-iodo-3-methyl-2-(2-phenylmethoxyethyl)oxane
CID 102229479
tri(propan-2-yl)-[[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methoxy]silane
CID 51051295
[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] 2-[(2R,3S,4aR,6R,8S,8aS)-3-hydroxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
CID 11193747
(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852419
(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
CID 10795740

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol?
The IUPAC name of (1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol (CID 10865530) is (1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol.
What is the SMILES notation for (1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol?
The canonical SMILES for (1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol is C=C[C@@H]1O[C@H]1C[C@H]1O[C@H]2C[C@@H](C)[C@H]3O[C@H]4C[C@H]5O[C@@](C)(CCOCc6ccccc6)[C@H](OCc6ccccc6)C[C@]5(C)O[C@]4(C)CC[C@@H]3O[C@@H]2C[C@]1(C)O.
What is the InChIKey of (1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol?
The InChIKey is URONYAFJDROYJY-GYCQQFNGSA-N. The full InChI is InChI=1S/C45H62O9/c1-7-32-35(49-32)23-37-42(3,46)25-36-34(51-37)22-29(2)41-33(50-36)18-19-44(5)38(52-41)24-39-45(6,54-44)26-40(48-28-31-16-12-9-13-17-31)43(4,53-39)20-21-47-27-30-14-10-8-11-15-30/h7-17,29,32-41,46H,1,18-28H2,2-6H3/t29-,32+,33+,34+,35+,36-,37-,38+,39-,40-,41-,42+,43+,44-,45+/m1/s1.
What are the key properties of (1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol?
(1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol has a molecular weight of 746.98 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7S,8R,10S,12R,15S,17R,19S,20R,22S,24R)-20-[[(2S,3S)-3-ethenyloxiran-2-yl]methyl]-7,10,12,19,24-pentamethyl-8-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-19-ol is sourced from PubChem (CID 10865530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).