(2S,3R,4S,5S,6R)-2-[(2S,3S,5R,6R)-6-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(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-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C43H70O16 — CID 5320713

About (2S,3R,4S,5S,6R)-2-[(2S,3S,5R,6R)-6-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(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-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2S,3S,5R,6R)-6-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(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-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 5320713) has the molecular formula C43H70O16 and a molecular weight of 843.02 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S,3S,5R,6R)-6-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(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-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2S,3S,5R,6R)-6-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(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-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 5320713
• Molecular Formula: C43H70O16
• Molecular Weight: 843.02 g/mol
• Exact Mass: 842.47
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3S,5R,6R)-6-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(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-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1CCC2(OC1)OC1CC3C4CCC5CC(O[C@@H]6OC[C@H](O[C@@H]7O[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)C[C@H]7O)[C@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C43H70O16/c1-19-7-12-43(53-17-19)20(2)31-28(59-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,31)4)54-39-35(50)33(48)30(18-52-39)56-37-26(45)15-27(46)38(57-37)58-40-36(51)34(49)32(47)29(16-44)55-40/h19-40,44-51H,5-18H2,1-4H3/t19?,20?,21?,22?,23?,24?,25?,26-,27+,28?,29-,30+,31?,32-,33+,34+,35-,36-,37-,38+,39+,40+,41?,42?,43?/m1/s1
• InChIKey: QTVNVSGXMPRSOK-RNVNUKLFSA-N
• XLogP: 0.89
• TPSA: 235.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.02
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3S,5R,6R)-6-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(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-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3S,5R,6R)-6-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(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-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 5320713) is (2S,3R,4S,5S,6R)-2-[(2S,3S,5R,6R)-6-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(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-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2S,3S,5R,6R)-6-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(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-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1CCC2(OC1)OC1CC3C4CCC5CC(O[C@@H]6OC[C@H](O[C@@H]7O[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)C[C@H]7O)[C@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C.

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

The InChIKey is QTVNVSGXMPRSOK-RNVNUKLFSA-N. The full InChI is InChI=1S/C43H70O16/c1-19-7-12-43(53-17-19)20(2)31-28(59-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,31)4)54-39-35(50)33(48)30(18-52-39)56-37-26(45)15-27(46)38(57-37)58-40-36(51)34(49)32(47)29(16-44)55-40/h19-40,44-51H,5-18H2,1-4H3/t19?,20?,21?,22?,23?,24?,25?,26-,27+,28?,29-,30+,31?,32-,33+,34+,35-,36-,37-,38+,39+,40+,41?,42?,43?/m1/s1.

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

(2S,3R,4S,5S,6R)-2-[(2S,3S,5R,6R)-6-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(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-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 843.02 g/mol, XLogP of 0.89, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2S,3S,5R,6R)-6-[(3S,4R,5R,6S)-4,5-dihydroxy-6-(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-3,5-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 5320713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).