(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one

C42H74O9 — CID 59078418

About (1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one

(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one (PubChem CID 59078418) has the molecular formula C42H74O9 and a molecular weight of 723.05 g/mol. Its IUPAC name is (1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one.

Molecular Properties

• Compound Name: (1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one
• PubChem CID: 59078418
• Molecular Formula: C42H74O9
• Molecular Weight: 723.05 g/mol
• Exact Mass: 722.53
• IUPAC Name: (1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one
• SMILES: CC[C@H]1OC(=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)(C)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@]12CO2
• InChI: InChI=1S/C42H74O9/c1-17-31-42(21-44-42)36-26(6)33(50-41(15,16)51-36)23(3)19-40(13,14)35(49-38-25(5)22(2)18-24(4)45-38)27(7)34(28(8)37(43)47-31)48-32-20-39(11,12)29(9)30(10)46-32/h22-36,38H,17-21H2,1-16H3/t22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32?,33-,34-,35+,36+,38?,42+/m0/s1
• InChIKey: RXTOVDDBOGFMNL-CPLZCEIZSA-N
• XLogP: 8.55
• TPSA: 94.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.05
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one (CID 59078418) is (1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one.

What is the SMILES notation for (1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one?

The canonical SMILES for (1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one is CC[C@H]1OC(=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)(C)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@]12CO2.

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

The InChIKey is RXTOVDDBOGFMNL-CPLZCEIZSA-N. The full InChI is InChI=1S/C42H74O9/c1-17-31-42(21-44-42)36-26(6)33(50-41(15,16)51-36)23(3)19-40(13,14)35(49-38-25(5)22(2)18-24(4)45-38)27(7)34(28(8)37(43)47-31)48-32-20-39(11,12)29(9)30(10)46-32/h22-36,38H,17-21H2,1-16H3/t22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32?,33-,34-,35+,36+,38?,42+/m0/s1.

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

(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one has a molecular weight of 723.05 g/mol, XLogP of 8.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one is sourced from PubChem (CID 59078418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).