(2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C39H64O13 — CID 3038608

About (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 3038608) has the molecular formula C39H64O13 and a molecular weight of 740.93 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 3038608
• Molecular Formula: C39H64O13
• Molecular Weight: 740.93 g/mol
• Exact Mass: 740.43
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1CCC2(OC1)O[C@H]1CC3C4CCC5CC(O[C@@H]6O[C@@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h18-36,40-46H,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-,39?/m0/s1
• InChIKey: GUSVHVVOABZHAH-UQQKPTLXSA-N
• XLogP: 1.44
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.93
LogP ≤ 5	1.44
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 (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 3038608) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1CCC2(OC1)O[C@H]1CC3C4CCC5CC(O[C@@H]6O[C@@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is GUSVHVVOABZHAH-UQQKPTLXSA-N. The full InChI is InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h18-36,40-46H,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-,39?/m0/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 740.93 g/mol, XLogP of 1.44, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,7S,8R,9S,13S)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 3038608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).