(2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C51H84O18 — CID 72544565

About (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 72544565) has the molecular formula C51H84O18 and a molecular weight of 985.21 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 72544565
• Molecular Formula: C51H84O18
• Molecular Weight: 985.21 g/mol
• Exact Mass: 984.57
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCO[C@H]1OC[C@]23CC[C@@]1(C)C[C@H]2C1=CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]2(C)[C@]1(C)C[C@H]3O
• InChI: InChI=1S/C51H84O18/c1-8-9-18-62-45-47(4)16-17-51(24-64-45)26(19-47)25-10-11-31-48(5)14-13-33(46(2,3)30(48)12-15-49(31,6)50(25,7)20-32(51)54)68-44-41(69-43-40(61)38(59)35(56)28(22-53)66-43)36(57)29(23-63-44)67-42-39(60)37(58)34(55)27(21-52)65-42/h10,26-45,52-61H,8-9,11-24H2,1-7H3/t26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45-,47-,48-,49+,50+,51+/m0/s1
• InChIKey: JVURSZYCQGOREA-ACLQVQHASA-N
• XLogP: 1.38
• TPSA: 276.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.21
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 72544565) is (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCO[C@H]1OC[C@]23CC[C@@]1(C)C[C@H]2C1=CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]2(C)[C@]1(C)C[C@H]3O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is JVURSZYCQGOREA-ACLQVQHASA-N. The full InChI is InChI=1S/C51H84O18/c1-8-9-18-62-45-47(4)16-17-51(24-64-45)26(19-47)25-10-11-31-48(5)14-13-33(46(2,3)30(48)12-15-49(31,6)50(25,7)20-32(51)54)68-44-41(69-43-40(61)38(59)35(56)28(22-53)66-43)36(57)29(23-63-44)67-42-39(60)37(58)34(55)27(21-52)65-42/h10,26-45,52-61H,8-9,11-24H2,1-7H3/t26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45-,47-,48-,49+,50+,51+/m0/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 985.21 g/mol, XLogP of 1.38, 12 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21S)-21-butoxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-10-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 72544565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).