methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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

C46H64O15S — CID 118051944

About methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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 118051944) has the molecular formula C46H64O15S and a molecular weight of 889.07 g/mol. Its IUPAC name is methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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: 118051944
• Molecular Formula: C46H64O15S
• Molecular Weight: 889.07 g/mol
• Exact Mass: 888.40
• IUPAC Name: methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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=C1CC(CCC2OC(CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@@H](CC(=O)OC)CC[C@@H]3O[C@H]6[C@H]5O4)CC2=C)O[C@@H](CC2OC(CC(O)CO)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C46H64O15S/c1-25-16-28(54-31(17-25)20-36-33(24-62(50,51)32-8-6-5-7-9-32)40(53-4)37(57-36)19-27(48)23-47)10-12-34-26(2)18-30(55-34)14-15-46-22-38-42(60-46)43-44(59-38)45(61-46)41-35(58-43)13-11-29(56-41)21-39(49)52-3/h5-9,27-31,33-38,40-45,47-48H,1-2,10-24H2,3-4H3/t27?,28?,29-,30?,31-,33+,34?,35+,36?,37?,38-,40-,41+,42+,43+,44-,45+,46+/m1/s1
• InChIKey: VVZRLQKVEDZWKG-LZZPZWJRSA-N
• XLogP: 3.90
• TPSA: 183.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	3.90
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,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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 118051944) is methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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=C1CC(CCC2OC(CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@@H](CC(=O)OC)CC[C@@H]3O[C@H]6[C@H]5O4)CC2=C)O[C@@H](CC2OC(CC(O)CO)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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 VVZRLQKVEDZWKG-LZZPZWJRSA-N. The full InChI is InChI=1S/C46H64O15S/c1-25-16-28(54-31(17-25)20-36-33(24-62(50,51)32-8-6-5-7-9-32)40(53-4)37(57-36)19-27(48)23-47)10-12-34-26(2)18-30(55-34)14-15-46-22-38-42(60-46)43-44(59-38)45(61-46)41-35(58-43)13-11-29(56-41)21-39(49)52-3/h5-9,27-31,33-38,40-45,47-48H,1-2,10-24H2,3-4H3/t27?,28?,29-,30?,31-,33+,34?,35+,36?,37?,38-,40-,41+,42+,43+,44-,45+,46+/m1/s1.

What are the key properties of methyl 2-[(1S,2S,4R,7S,9R,10S,12S,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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 889.07 g/mol, XLogP of 3.90, 17 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,14R,16R)-12-[2-[5-[2-[(6R)-6-[[(3S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-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 118051944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).