(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one

C41H72O9 — CID 59078432

About (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one

(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one (PubChem CID 59078432) has the molecular formula C41H72O9 and a molecular weight of 709.02 g/mol. Its IUPAC name is (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one.

Molecular Properties

• Compound Name: (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
• PubChem CID: 59078432
• Molecular Formula: C41H72O9
• Molecular Weight: 709.02 g/mol
• Exact Mass: 708.52
• IUPAC Name: (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one
• SMILES: C=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)[C@@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]1[C@H]2C
• InChI: InChI=1S/C41H72O9/c1-17-31-25(6)35-26(7)33(49-40(14,15)50-35)22(3)19-41(16,43)36(48-38-24(5)21(2)18-23(4)44-38)27(8)34(28(9)37(42)46-31)47-32-20-39(12,13)29(10)30(11)45-32/h21-24,26-36,38,43H,6,17-20H2,1-5,7-16H3/t21-,22+,23+,24+,26-,27-,28+,29-,30-,31+,32?,33-,34-,35-,36+,38?,41-/m0/s1
• InChIKey: RRGDPFMBBQSTME-OGEYMYKPSA-N
• XLogP: 8.06
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.02
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?

The IUPAC name of (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one (CID 59078432) is (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(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 (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?

The canonical SMILES for (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one is C=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)[C@@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]1[C@H]2C.

What is the InChIKey of (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?

The InChIKey is RRGDPFMBBQSTME-OGEYMYKPSA-N. The full InChI is InChI=1S/C41H72O9/c1-17-31-25(6)35-26(7)33(49-40(14,15)50-35)22(3)19-41(16,43)36(48-38-24(5)21(2)18-23(4)44-38)27(8)34(28(9)37(42)46-31)47-32-20-39(12,13)29(10)30(11)45-32/h21-24,26-36,38,43H,6,17-20H2,1-5,7-16H3/t21-,22+,23+,24+,26-,27-,28+,29-,30-,31+,32?,33-,34-,35-,36+,38?,41-/m0/s1.

What are the key properties of (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one?

(1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(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 709.02 g/mol, XLogP of 8.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,6R,7S,8S,9R,10S,12R,13S,17S)-3-ethyl-10-hydroxy-6,8,10,12,15,15,17-heptamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(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 59078432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).