methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate

C51H72O15 — CID 44537548

About methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate

methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate (PubChem CID 44537548) has the molecular formula C51H72O15 and a molecular weight of 925.12 g/mol. Its IUPAC name is methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate
• PubChem CID: 44537548
• Molecular Formula: C51H72O15
• Molecular Weight: 925.12 g/mol
• Exact Mass: 924.49
• IUPAC Name: methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate
• SMILES: C=C1C[C@H](CC[C@@]23C[C@@H]4O[C@H]5[C@@H](O[C@H]6CC[C@H](CC(=O)OC)O[C@@H]6[C@@H]5O2)[C@H]4O3)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H]3C[C@@H](O)[C@@H](CCO)O[C@H]3[C@H](C)[C@H]2OCc2ccc(OC)cc2)O1
• InChI: InChI=1S/C51H72O15/c1-26-19-32(59-39(28(26)3)23-41-44(57-25-30-7-9-31(55-5)10-8-30)29(4)45-40(61-41)22-35(53)37(62-45)16-18-52)11-13-36-27(2)20-34(58-36)15-17-51-24-42-47(65-51)48-49(64-42)50(66-51)46-38(63-48)14-12-33(60-46)21-43(54)56-6/h7-10,26,29,32-42,44-50,52-53H,2-3,11-25H2,1,4-6H3/t26-,29-,32+,33-,34+,35-,36+,37-,38+,39-,40+,41+,42+,44-,45+,46+,47+,48+,49+,50+,51+/m1/s1
• InChIKey: PNPMWBKYUJBVEJ-FTKFRHAQSA-N
• XLogP: 5.43
• TPSA: 168.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.12
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate?

The IUPAC name of methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate (CID 44537548) is methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate.

What is the SMILES notation for methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate?

The canonical SMILES for methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate is C=C1C[C@H](CC[C@@]23C[C@@H]4O[C@H]5[C@@H](O[C@H]6CC[C@H](CC(=O)OC)O[C@@H]6[C@@H]5O2)[C@H]4O3)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H]3C[C@@H](O)[C@@H](CCO)O[C@H]3[C@H](C)[C@H]2OCc2ccc(OC)cc2)O1.

What is the InChIKey of methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate?

The InChIKey is PNPMWBKYUJBVEJ-FTKFRHAQSA-N. The full InChI is InChI=1S/C51H72O15/c1-26-19-32(59-39(28(26)3)23-41-44(57-25-30-7-9-31(55-5)10-8-30)29(4)45-40(61-41)22-35(53)37(62-45)16-18-52)11-13-36-27(2)20-34(58-36)15-17-51-24-42-47(65-51)48-49(64-42)50(66-51)46-38(63-48)14-12-33(60-46)21-43(54)56-6/h7-10,26,29,32-42,44-50,52-53H,2-3,11-25H2,1,4-6H3/t26-,29-,32+,33-,34+,35-,36+,37-,38+,39-,40+,41+,42+,44-,45+,46+,47+,48+,49+,50+,51+/m1/s1.

What are the key properties of methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate?

methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate has a molecular weight of 925.12 g/mol, XLogP of 5.43, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14S,16S)-12-[2-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]acetate is sourced from PubChem (CID 44537548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).