(3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one

C42H74O8 — CID 59078383

About (3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one

(3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one (PubChem CID 59078383) has the molecular formula C42H74O8 and a molecular weight of 707.05 g/mol. Its IUPAC name is (3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one.

Molecular Properties

• Compound Name: (3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
• PubChem CID: 59078383
• Molecular Formula: C42H74O8
• Molecular Weight: 707.05 g/mol
• Exact Mass: 706.54
• IUPAC Name: (3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
• SMILES: C=C1C2OC(C)(C)O[C@@H]([C@H](C)CC(C)(C)[C@H](O[C@@H]3O[C@H](C)C[C@H](C)[C@H]3C)[C@@H](C)[C@H](O[C@H]3CC(C)(C)[C@@H](C)[C@H](C)O3)[C@@H](C)C(=O)O[C@@H]1CC)[C@@H]2C
• InChI: InChI=1S/C42H74O8/c1-18-32-26(6)36-27(7)34(49-42(16,17)50-36)23(3)20-41(14,15)37(48-39-25(5)22(2)19-24(4)44-39)28(8)35(29(9)38(43)46-32)47-33-21-40(12,13)30(10)31(11)45-33/h22-25,27-37,39H,6,18-21H2,1-5,7-17H3/t22-,23+,24+,25+,27-,28-,29+,30-,31-,32+,33-,34-,35-,36?,37+,39-/m0/s1
• InChIKey: MKLFJSFYRRQKLW-NVYKEFNASA-N
• XLogP: 9.33
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.05
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?

The IUPAC name of (3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one (CID 59078383) is (3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one.

What is the SMILES notation for (3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?

The canonical SMILES for (3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one is C=C1C2OC(C)(C)O[C@@H]([C@H](C)CC(C)(C)[C@H](O[C@@H]3O[C@H](C)C[C@H](C)[C@H]3C)[C@@H](C)[C@H](O[C@H]3CC(C)(C)[C@@H](C)[C@H](C)O3)[C@@H](C)C(=O)O[C@@H]1CC)[C@@H]2C.

What is the InChIKey of (3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?

The InChIKey is MKLFJSFYRRQKLW-NVYKEFNASA-N. The full InChI is InChI=1S/C42H74O8/c1-18-32-26(6)36-27(7)34(49-42(16,17)50-36)23(3)20-41(14,15)37(48-39-25(5)22(2)19-24(4)44-39)28(8)35(29(9)38(43)46-32)47-33-21-40(12,13)30(10)31(11)45-33/h22-25,27-37,39H,6,18-21H2,1-5,7-17H3/t22-,23+,24+,25+,27-,28-,29+,30-,31-,32+,33-,34-,35-,36?,37+,39-/m0/s1.

What are the key properties of (3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?

(3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one has a molecular weight of 707.05 g/mol, XLogP of 9.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one is sourced from PubChem (CID 59078383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).