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

C38H62O12 — CID 162950343

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

(2S,3S,4S,5S)-2-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4R,5'S,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 162950343) has the molecular formula C38H62O12 and a molecular weight of 710.90 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4R,5'S,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-2-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4R,5'S,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 162950343
• Molecular Formula: C38H62O12
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.42
• IUPAC Name: (2S,3S,4S,5S)-2-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4R,5'S,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[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]6OC[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/C38H62O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-33(31(43)30(42)27(15-39)48-35)49-34-32(44)29(41)25(40)17-45-34/h18-35,39-44H,5-17H2,1-4H3/t18-,19+,20-,21+,22+,23-,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34-,35-,36+,37+,38+/m0/s1
• InChIKey: SZKBNQQHAJTPTG-SWHBWCEQSA-N
• XLogP: 2.08
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.90
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5S)-2-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4R,5'S,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol (CID 162950343) is (2S,3S,4S,5S)-2-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4R,5'S,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol.

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

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

The InChIKey is SZKBNQQHAJTPTG-SWHBWCEQSA-N. The full InChI is InChI=1S/C38H62O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-33(31(43)30(42)27(15-39)48-35)49-34-32(44)29(41)25(40)17-45-34/h18-35,39-44H,5-17H2,1-4H3/t18-,19+,20-,21+,22+,23-,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34-,35-,36+,37+,38+/m0/s1.

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

(2S,3S,4S,5S)-2-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4R,5'S,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 710.90 g/mol, XLogP of 2.08, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-2-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4R,5'S,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162950343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).