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

C39H63NO12 — CID 124905138

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

(1S,2R,4S,5'S,6S,7R,8S,9R,12R,13S,16S,18S)-16-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3-one (PubChem CID 124905138) has the molecular formula C39H63NO12 and a molecular weight of 737.93 g/mol. Its IUPAC name is (1S,2R,4S,5'S,6S,7R,8S,9R,12R,13S,16S,18S)-16-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3-one.

Molecular Properties

• Compound Name: (1S,2R,4S,5'S,6S,7R,8S,9R,12R,13S,16S,18S)-16-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3-one
• PubChem CID: 124905138
• Molecular Formula: C39H63NO12
• Molecular Weight: 737.93 g/mol
• Exact Mass: 737.44
• IUPAC Name: (1S,2R,4S,5'S,6S,7R,8S,9R,12R,13S,16S,18S)-16-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3-one
• SMILES: C[C@H]1CC[C@]2(NC1)O[C@@H]1C(=O)[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[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/C39H63NO12/c1-17-8-13-39(40-15-17)18(2)25-33(52-39)29(44)26-22-7-6-20-14-21(9-11-37(20,4)23(22)10-12-38(25,26)5)49-36-34(31(46)28(43)24(16-41)50-36)51-35-32(47)30(45)27(42)19(3)48-35/h17-28,30-36,40-43,45-47H,6-16H2,1-5H3/t17-,18+,19-,20-,21-,22-,23+,24-,25+,26-,27-,28-,30+,31-,32-,33-,34+,35-,36+,37-,38+,39-/m0/s1
• InChIKey: RBCXKPQLDXSOQW-SOUXGLJZSA-N
• XLogP: 1.22
• TPSA: 196.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.93
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5'S,6S,7R,8S,9R,12R,13S,16S,18S)-16-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3-one?

The IUPAC name of (1S,2R,4S,5'S,6S,7R,8S,9R,12R,13S,16S,18S)-16-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3-one (CID 124905138) is (1S,2R,4S,5'S,6S,7R,8S,9R,12R,13S,16S,18S)-16-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3-one.

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

The canonical SMILES for (1S,2R,4S,5'S,6S,7R,8S,9R,12R,13S,16S,18S)-16-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3-one is C[C@H]1CC[C@]2(NC1)O[C@@H]1C(=O)[C@@H]3[C@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[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 (1S,2R,4S,5'S,6S,7R,8S,9R,12R,13S,16S,18S)-16-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3-one?

The InChIKey is RBCXKPQLDXSOQW-SOUXGLJZSA-N. The full InChI is InChI=1S/C39H63NO12/c1-17-8-13-39(40-15-17)18(2)25-33(52-39)29(44)26-22-7-6-20-14-21(9-11-37(20,4)23(22)10-12-38(25,26)5)49-36-34(31(46)28(43)24(16-41)50-36)51-35-32(47)30(45)27(42)19(3)48-35/h17-28,30-36,40-43,45-47H,6-16H2,1-5H3/t17-,18+,19-,20-,21-,22-,23+,24-,25+,26-,27-,28-,30+,31-,32-,33-,34+,35-,36+,37-,38+,39-/m0/s1.

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

(1S,2R,4S,5'S,6S,7R,8S,9R,12R,13S,16S,18S)-16-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3-one has a molecular weight of 737.93 g/mol, XLogP of 1.22, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4S,5'S,6S,7R,8S,9R,12R,13S,16S,18S)-16-[(2R,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3-one is sourced from PubChem (CID 124905138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).