(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]

C36H60O7 — CID 71473623

About (1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]

(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] (PubChem CID 71473623) has the molecular formula C36H60O7 and a molecular weight of 604.87 g/mol. Its IUPAC name is (1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane].

Molecular Properties

• Compound Name: (1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]
• PubChem CID: 71473623
• Molecular Formula: C36H60O7
• Molecular Weight: 604.87 g/mol
• Exact Mass: 604.43
• IUPAC Name: (1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]
• SMILES: COCCOCCOCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C36H60O7/c1-25-8-13-36(42-24-25)26(2)33-32(43-36)23-31-29-7-6-27-22-28(9-11-34(27,3)30(29)10-12-35(31,33)4)41-21-20-40-19-18-39-17-16-38-15-14-37-5/h6,25-26,28-33H,7-24H2,1-5H3/t25-,26+,28+,29-,30+,31+,32+,33+,34+,35+,36+/m1/s1
• InChIKey: LBWMLDSWNJZYOR-MQCNEJPWSA-N
• XLogP: 6.43
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.87
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

The IUPAC name of (1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] (CID 71473623) is (1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane].

What is the SMILES notation for (1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

The canonical SMILES for (1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] is COCCOCCOCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of (1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

The InChIKey is LBWMLDSWNJZYOR-MQCNEJPWSA-N. The full InChI is InChI=1S/C36H60O7/c1-25-8-13-36(42-24-25)26(2)33-32(43-36)23-31-29-7-6-27-22-28(9-11-34(27,3)30(29)10-12-35(31,33)4)41-21-20-40-19-18-39-17-16-38-15-14-37-5/h6,25-26,28-33H,7-24H2,1-5H3/t25-,26+,28+,29-,30+,31+,32+,33+,34+,35+,36+/m1/s1.

What are the key properties of (1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] has a molecular weight of 604.87 g/mol, XLogP of 6.43, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-16-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] is sourced from PubChem (CID 71473623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).