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

C45H73NO14 — CID 163045930

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

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8S,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 163045930) has the molecular formula C45H73NO14 and a molecular weight of 852.07 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8S,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8S,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 163045930
• Molecular Formula: C45H73NO14
• Molecular Weight: 852.07 g/mol
• Exact Mass: 851.50
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8S,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-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](O[C@H]6C[C@@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O)[C@H](O[C@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](CO)O6)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@@H]1[C@@H]2C
• InChI: InChI=1S/C45H73NO14/c1-20-9-14-45(46-18-20)21(2)33-29(60-45)16-28-26-8-7-24-15-25(10-12-43(24,5)27(26)11-13-44(28,33)6)56-32-17-30(58-41-38(52)36(50)34(48)22(3)54-41)40(31(19-47)57-32)59-42-39(53)37(51)35(49)23(4)55-42/h7,20-23,25-42,46-53H,8-19H2,1-6H3/t20-,21+,22-,23-,25+,26-,27+,28+,29+,30-,31-,32-,33-,34+,35-,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-/m1/s1
• InChIKey: LKILCAGUNJZPEP-HZYYVHSSSA-N
• XLogP: 1.84
• TPSA: 218.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.07
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8S,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 163045930) is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8S,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8S,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-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](O[C@H]6C[C@@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O)[C@H](O[C@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](CO)O6)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@@H]1[C@@H]2C.

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

The InChIKey is LKILCAGUNJZPEP-HZYYVHSSSA-N. The full InChI is InChI=1S/C45H73NO14/c1-20-9-14-45(46-18-20)21(2)33-29(60-45)16-28-26-8-7-24-15-25(10-12-43(24,5)27(26)11-13-44(28,33)6)56-32-17-30(58-41-38(52)36(50)34(48)22(3)54-41)40(31(19-47)57-32)59-42-39(53)37(51)35(49)23(4)55-42/h7,20-23,25-42,46-53H,8-19H2,1-6H3/t20-,21+,22-,23-,25+,26-,27+,28+,29+,30-,31-,32-,33-,34+,35-,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-/m1/s1.

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

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8S,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 852.07 g/mol, XLogP of 1.84, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8S,9R,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163045930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).