[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C60H96O31 — CID 10820271

About [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 10820271) has the molecular formula C60H96O31 and a molecular weight of 1313.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 10820271
• Molecular Formula: C60H96O31
• Molecular Weight: 1313.40 g/mol
• Exact Mass: 1312.59
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5C[C@@H]6CC[C@H]7[C@@H]8[C@H](O)[C@@H]9O[C@@]%10(CC[C@@H](C)CO%10)[C@@H](C)[C@@H]9[C@@]8(C)CC[C@@H]7[C@@]6(C)C[C@H]5O)O[C@@H]4CO)O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3OC[C@@H](OC(C)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C60H96O31/c1-21-9-12-60(80-18-21)22(2)35-49(91-60)41(71)36-26-8-7-25-13-29(28(66)14-59(25,6)27(26)10-11-58(35,36)5)82-54-46(76)43(73)48(32(17-63)85-54)87-57-52(51(40(70)31(16-62)84-57)89-53-44(74)38(68)33(20-79-53)81-24(4)65)90-56-47(77)50(39(69)30(15-61)83-56)88-55-45(75)42(72)37(67)34(86-55)19-78-23(3)64/h21-22,25-57,61-63,66-77H,7-20H2,1-6H3/t21-,22+,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+,51+,52-,53+,54-,55+,56+,57+,58-,59+,60+/m1/s1
• InChIKey: OIVNHALHNHJQFJ-VWSOKVACSA-N
• XLogP: -5.36
• TPSA: 466.81 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.40
LogP ≤ 5	-5.36
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 10820271) is [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5C[C@@H]6CC[C@H]7[C@@H]8[C@H](O)[C@@H]9O[C@@]%10(CC[C@@H](C)CO%10)[C@@H](C)[C@@H]9[C@@]8(C)CC[C@@H]7[C@@]6(C)C[C@H]5O)O[C@@H]4CO)O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3OC[C@@H](OC(C)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is OIVNHALHNHJQFJ-VWSOKVACSA-N. The full InChI is InChI=1S/C60H96O31/c1-21-9-12-60(80-18-21)22(2)35-49(91-60)41(71)36-26-8-7-25-13-29(28(66)14-59(25,6)27(26)10-11-58(35,36)5)82-54-46(76)43(73)48(32(17-63)85-54)87-57-52(51(40(70)31(16-62)84-57)89-53-44(74)38(68)33(20-79-53)81-24(4)65)90-56-47(77)50(39(69)30(15-61)83-56)88-55-45(75)42(72)37(67)34(86-55)19-78-23(3)64/h21-22,25-57,61-63,66-77H,7-20H2,1-6H3/t21-,22+,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+,51+,52-,53+,54-,55+,56+,57+,58-,59+,60+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 1313.40 g/mol, XLogP of -5.36, 16 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10820271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).