(2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol

C32H50O9 — CID 163046618

About (2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol (PubChem CID 163046618) has the molecular formula C32H50O9 and a molecular weight of 578.74 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol
• PubChem CID: 163046618
• Molecular Formula: C32H50O9
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.35
• IUPAC Name: (2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@]1(O)[C@H]2C
• InChI: InChI=1S/C32H50O9/c1-16-7-10-31(39-14-16)17(2)32(37)25(41-31)13-22-20-6-5-18-11-19(33)12-24(30(18,4)21(20)8-9-29(22,32)3)40-28-27(36)26(35)23(34)15-38-28/h5,16-17,19-28,33-37H,6-15H2,1-4H3/t16-,17+,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31-,32+/m1/s1
• InChIKey: HVNSMSNIQCASPS-YBHRCLKPSA-N
• XLogP: 2.26
• TPSA: 138.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
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 (2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol (CID 163046618) is (2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@]1(O)[C@H]2C.

What is the InChIKey of (2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol?

The InChIKey is HVNSMSNIQCASPS-YBHRCLKPSA-N. The full InChI is InChI=1S/C32H50O9/c1-16-7-10-31(39-14-16)17(2)32(37)25(41-31)13-22-20-6-5-18-11-19(33)12-24(30(18,4)21(20)8-9-29(22,32)3)40-28-27(36)26(35)23(34)15-38-28/h5,16-17,19-28,33-37H,6-15H2,1-4H3/t16-,17+,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31-,32+/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol?

(2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol has a molecular weight of 578.74 g/mol, XLogP of 2.26, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[(1S,2S,4S,5'R,6R,7R,8R,9S,12R,13R,14R,16R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 163046618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).