(2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol

C35H52O9 — CID 124918578

About (2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol (PubChem CID 124918578) has the molecular formula C35H52O9 and a molecular weight of 616.79 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol
• PubChem CID: 124918578
• Molecular Formula: C35H52O9
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.36
• IUPAC Name: (2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol
• SMILES: C[C@@H]1C[C@]2(O[C@@H]3C[C@@]4(C)C5=CC[C@H]6C(C)(C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]13)O[C@H](O)[C@@]1(C)O[C@@H]21
• InChI: InChI=1S/C35H52O9/c1-17-13-35(27-32(6,43-27)28(39)44-35)42-19-14-31(5)21-8-7-20-29(2,3)22(41-26-25(38)24(37)18(36)15-40-26)9-10-33(20)16-34(21,33)12-11-30(31,4)23(17)19/h8,17-20,22-28,36-39H,7,9-16H2,1-6H3/t17-,18-,19-,20+,22-,23-,24+,25-,26+,27-,28+,30-,31+,32+,33-,34+,35+/m1/s1
• InChIKey: GQLUAQZLAZUHEL-RFQRNPSWSA-N
• XLogP: 3.41
• TPSA: 130.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol (CID 124918578) is (2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol is C[C@@H]1C[C@]2(O[C@@H]3C[C@@]4(C)C5=CC[C@H]6C(C)(C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]67C[C@@]57CC[C@]4(C)[C@H]13)O[C@H](O)[C@@]1(C)O[C@@H]21.

What is the InChIKey of (2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol?

The InChIKey is GQLUAQZLAZUHEL-RFQRNPSWSA-N. The full InChI is InChI=1S/C35H52O9/c1-17-13-35(27-32(6,43-27)28(39)44-35)42-19-14-31(5)21-8-7-20-29(2,3)22(41-26-25(38)24(37)18(36)15-40-26)9-10-33(20)16-34(21,33)12-11-30(31,4)23(17)19/h8,17-20,22-28,36-39H,7,9-16H2,1-6H3/t17-,18-,19-,20+,22-,23-,24+,25-,26+,27-,28+,30-,31+,32+,33-,34+,35+/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol?

(2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol has a molecular weight of 616.79 g/mol, XLogP of 3.41, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[(1S,1'R,2S,4S,4'R,5R,5'S,6'R,10'R,12'R,16'R,18'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 124918578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).