(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(3S,4S,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C50H82O21 — CID 22524442

About (2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(3S,4S,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(3S,4S,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 22524442) has the molecular formula C50H82O21 and a molecular weight of 1019.18 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(3S,4S,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(3S,4S,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 22524442
• Molecular Formula: C50H82O21
• Molecular Weight: 1019.18 g/mol
• Exact Mass: 1018.53
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(3S,4S,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1CCC2(OC1)OC1CC3C4CCC5CC(O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O[C@@H]8O[C@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C50H82O21/c1-20-8-13-50(64-17-20)21(2)32-28(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-45-41(60)38(57)35(54)30(68-45)18-62-44-40(59)36(55)31(19-63-44)69-47-43(39(58)33(52)22(3)65-47)70-46-42(61)37(56)34(53)29(16-51)67-46/h20-47,51-61H,6-19H2,1-5H3/t20?,21?,22-,23?,24?,25?,26?,27?,28?,29-,30-,31+,32?,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47+,48?,49?,50?/m1/s1
• InChIKey: QNJFMLSHQKNGEF-QWDNIRSZSA-N
• XLogP: -1.24
• TPSA: 314.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.18
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(3S,4S,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 22524442) is (2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(3S,4S,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(3S,4S,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1CCC2(OC1)OC1CC3C4CCC5CC(O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O[C@@H]8O[C@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(3S,4S,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QNJFMLSHQKNGEF-QWDNIRSZSA-N. The full InChI is InChI=1S/C50H82O21/c1-20-8-13-50(64-17-20)21(2)32-28(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-45-41(60)38(57)35(54)30(68-45)18-62-44-40(59)36(55)31(19-63-44)69-47-43(39(58)33(52)22(3)65-47)70-46-42(61)37(56)34(53)29(16-51)67-46/h20-47,51-61H,6-19H2,1-5H3/t20?,21?,22-,23?,24?,25?,26?,27?,28?,29-,30-,31+,32?,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47+,48?,49?,50?/m1/s1.

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

(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(3S,4S,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1019.18 g/mol, XLogP of -1.24, 10 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(3S,4S,5R,6S)-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 22524442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).