[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate

C55H92O13 — CID 171703346

About [(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate

[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate (PubChem CID 171703346) has the molecular formula C55H92O13 and a molecular weight of 961.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
• PubChem CID: 171703346
• Molecular Formula: C55H92O13
• Molecular Weight: 961.33 g/mol
• Exact Mass: 960.65
• IUPAC Name: [(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C5C[C@@H]6O[C@]7(CCC(C)CO7)C(C)C6[C@@]5(C)CC[C@@H]43)C2)[C@H](OC2OC(C)C(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C55H92O13/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-43(56)62-32-42-46(58)48(60)50(67-51-49(61)47(59)45(57)35(4)64-51)52(66-42)65-37-24-26-53(5)36(29-37)21-22-38-39(53)25-27-54(6)40(38)30-41-44(54)34(3)55(68-41)28-23-33(2)31-63-55/h21,33-35,37-42,44-52,57-61H,7-20,22-32H2,1-6H3/t33?,34?,35?,37-,38+,39-,40?,41-,42+,44?,45?,46+,47+,48+,49+,50+,51?,52+,53-,54-,55+/m0/s1
• InChIKey: HBFKYOLVZFOGAH-ONXOBUDNSA-N
• XLogP: 8.42
• TPSA: 182.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.33
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 [(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate (CID 171703346) is [(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C5C[C@@H]6O[C@]7(CCC(C)CO7)C(C)C6[C@@]5(C)CC[C@@H]43)C2)[C@H](OC2OC(C)C(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate?

The InChIKey is HBFKYOLVZFOGAH-ONXOBUDNSA-N. The full InChI is InChI=1S/C55H92O13/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-43(56)62-32-42-46(58)48(60)50(67-51-49(61)47(59)45(57)35(4)64-51)52(66-42)65-37-24-26-53(5)36(29-37)21-22-38-39(53)25-27-54(6)40(38)30-41-44(54)34(3)55(68-41)28-23-33(2)31-63-55/h21,33-35,37-42,44-52,57-61H,7-20,22-32H2,1-6H3/t33?,34?,35?,37-,38+,39-,40?,41-,42+,44?,45?,46+,47+,48+,49+,50+,51?,52+,53-,54-,55+/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate?

[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate has a molecular weight of 961.33 g/mol, XLogP of 8.42, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-[(1S,4S,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate is sourced from PubChem (CID 171703346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).