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

C39H63NO11 — CID 156599201

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

(2S,3R,4R,5R,6S)-6-methyl-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 156599201) has the molecular formula C39H63NO11 and a molecular weight of 721.93 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-6-methyl-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-6-methyl-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
• PubChem CID: 156599201
• Molecular Formula: C39H63NO11
• Molecular Weight: 721.93 g/mol
• Exact Mass: 721.44
• IUPAC Name: (2S,3R,4R,5R,6S)-6-methyl-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
• SMILES: C[C@@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H]([C@@]6(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C39H63NO11/c1-18-8-13-38(40-16-18)19(2)28-26(50-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,28)5)39(34(47)32(45)29(42)20(3)49-39)51-35-33(46)31(44)30(43)27(17-41)48-35/h6,18-20,22-35,40-47H,7-17H2,1-5H3/t18-,19+,20+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38+,39+/m1/s1
• InChIKey: KSQFFZXBIZZJDD-OBDBQDGNSA-N
• XLogP: 1.56
• TPSA: 190.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.93
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-6-methyl-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-6-methyl-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol (CID 156599201) is (2S,3R,4R,5R,6S)-6-methyl-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5R,6S)-6-methyl-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol is C[C@@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H]([C@@]6(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

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

The InChIKey is KSQFFZXBIZZJDD-OBDBQDGNSA-N. The full InChI is InChI=1S/C39H63NO11/c1-18-8-13-38(40-16-18)19(2)28-26(50-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,28)5)39(34(47)32(45)29(42)20(3)49-39)51-35-33(46)31(44)30(43)27(17-41)48-35/h6,18-20,22-35,40-47H,7-17H2,1-5H3/t18-,19+,20+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38+,39+/m1/s1.

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

(2S,3R,4R,5R,6S)-6-methyl-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 721.93 g/mol, XLogP of 1.56, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-6-methyl-2-[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 156599201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).