[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

C41H64O13 — CID 51014259

About [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate

[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate (PubChem CID 51014259) has the molecular formula C41H64O13 and a molecular weight of 764.95 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
• PubChem CID: 51014259
• Molecular Formula: C41H64O13
• Molecular Weight: 764.95 g/mol
• Exact Mass: 764.43
• IUPAC Name: [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O[C@@H]3C[C@H](O)CC4=CCC5C6CC7OC8(CC[C@@H](C)CO8)C(C)C7[C@@]6(C)CCC5[C@]43C)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19?,20-,21+,24-,25?,26?,27?,28?,29-,30?,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41?/m1/s1
• InChIKey: KSIVGTKSVYIZEB-BOIVFICQSA-N
• XLogP: 2.96
• TPSA: 182.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate?

The IUPAC name of [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate (CID 51014259) is [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O[C@@H]3C[C@H](O)CC4=CCC5C6CC7OC8(CC[C@@H](C)CO8)C(C)C7[C@@]6(C)CCC5[C@]43C)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate?

The InChIKey is KSIVGTKSVYIZEB-BOIVFICQSA-N. The full InChI is InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19?,20-,21+,24-,25?,26?,27?,28?,29-,30?,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41?/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate?

[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate has a molecular weight of 764.95 g/mol, XLogP of 2.96, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(5'R,9S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 51014259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).