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

C58H92O27 — CID 163104955

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

(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-2-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one (PubChem CID 163104955) has the molecular formula C58H92O27 and a molecular weight of 1221.35 g/mol. Its IUPAC name is (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-2-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one.

Molecular Properties

• Compound Name: (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-2-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one
• PubChem CID: 163104955
• Molecular Formula: C58H92O27
• Molecular Weight: 1221.35 g/mol
• Exact Mass: 1220.58
• IUPAC Name: (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-2-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one
• SMILES: CC1(C)[C@@H](O[C@@H]2OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@]6(C)CC[C@]5(COC6=O)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C58H92O27/c1-53(2)30-9-12-56(5)31(8-7-23-24-15-54(3)13-14-58(24,22-77-52(54)74)32(63)16-57(23,56)6)55(30,4)11-10-33(53)82-50-45(85-49-42(72)39(69)36(66)27(18-60)79-49)37(67)29(21-76-50)81-51-46(84-47-40(70)34(64)25(62)20-75-47)43(73)44(28(19-61)80-51)83-48-41(71)38(68)35(65)26(17-59)78-48/h7,24-51,59-73H,8-22H2,1-6H3/t24-,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-,54-,55-,56+,57+,58+/m0/s1
• InChIKey: LTQQRIBIRDYIAL-RHXCCDFISA-N
• XLogP: -3.94
• TPSA: 422.05 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.35
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-2-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one (CID 163104955) is (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-2-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one.

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

The canonical SMILES for (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-2-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one is CC1(C)[C@@H](O[C@@H]2OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@]6(C)CC[C@]5(COC6=O)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12.

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

The InChIKey is LTQQRIBIRDYIAL-RHXCCDFISA-N. The full InChI is InChI=1S/C58H92O27/c1-53(2)30-9-12-56(5)31(8-7-23-24-15-54(3)13-14-58(24,22-77-52(54)74)32(63)16-57(23,56)6)55(30,4)11-10-33(53)82-50-45(85-49-42(72)39(69)36(66)27(18-60)79-49)37(67)29(21-76-50)81-51-46(84-47-40(70)34(64)25(62)20-75-47)43(73)44(28(19-61)80-51)83-48-41(71)38(68)35(65)26(17-59)78-48/h7,24-51,59-73H,8-22H2,1-6H3/t24-,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-,54-,55-,56+,57+,58+/m0/s1.

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

(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-2-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one has a molecular weight of 1221.35 g/mol, XLogP of -3.94, 13 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S)-2-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one is sourced from PubChem (CID 163104955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).