methyl 2-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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

C47H66O15S — CID 118056804

About methyl 2-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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 118056804) has the molecular formula C47H66O15S and a molecular weight of 903.10 g/mol. Its IUPAC name is methyl 2-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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: 118056804
• Molecular Formula: C47H66O15S
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.41
• IUPAC Name: methyl 2-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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)CC(CC[C@@H]2OC(CC[C@@]34CC5OC6C(O3)[C@H]3OC(CC(=O)OC)CCC3O[C@H]6C5O4)CC2=C)OC1C[C@@H]1O[C@H](CC(O)CO)[C@H](OC)C1CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C47H66O15S/c1-25-17-29(56-36(27(25)3)21-37-33(24-63(51,52)32-9-7-6-8-10-32)41(54-5)38(58-37)19-28(49)23-48)11-13-34-26(2)18-31(55-34)15-16-47-22-39-43(61-47)44-45(60-39)46(62-47)42-35(59-44)14-12-30(57-42)20-40(50)53-4/h6-10,25,28-31,33-39,41-46,48-49H,2-3,11-24H2,1,4-5H3/t25?,28?,29?,30?,31?,33?,34-,35?,36?,37-,38+,39?,41+,42-,43?,44-,45?,46?,47-/m0/s1
• InChIKey: JVTJTOCLPSUECD-DPTRTASHSA-N
• XLogP: 4.15
• TPSA: 183.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.10
LogP ≤ 5	4.15
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-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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 118056804) is methyl 2-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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)CC(CC[C@@H]2OC(CC[C@@]34CC5OC6C(O3)[C@H]3OC(CC(=O)OC)CCC3O[C@H]6C5O4)CC2=C)OC1C[C@@H]1O[C@H](CC(O)CO)[C@H](OC)C1CS(=O)(=O)c1ccccc1.

What is the InChIKey of methyl 2-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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 JVTJTOCLPSUECD-DPTRTASHSA-N. The full InChI is InChI=1S/C47H66O15S/c1-25-17-29(56-36(27(25)3)21-37-33(24-63(51,52)32-9-7-6-8-10-32)41(54-5)38(58-37)19-28(49)23-48)11-13-34-26(2)18-31(55-34)15-16-47-22-39-43(61-47)44-45(60-39)46(62-47)42-35(59-44)14-12-30(57-42)20-40(50)53-4/h6-10,25,28-31,33-39,41-46,48-49H,2-3,11-24H2,1,4-5H3/t25?,28?,29?,30?,31?,33?,34-,35?,36?,37-,38+,39?,41+,42-,43?,44-,45?,46?,47-/m0/s1.

What are the key properties of methyl 2-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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 903.10 g/mol, XLogP of 4.15, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,9R,12S)-12-[2-[(5S)-5-[2-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-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 118056804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).