(2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde

C57H92O27 — CID 163321587

About (2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde

(2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde (PubChem CID 163321587) has the molecular formula C57H92O27 and a molecular weight of 1209.34 g/mol. Its IUPAC name is (2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde.

Molecular Properties

• Compound Name: (2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde
• PubChem CID: 163321587
• Molecular Formula: C57H92O27
• Molecular Weight: 1209.34 g/mol
• Exact Mass: 1208.58
• IUPAC Name: (2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde
• SMILES: CC1(C)C2C[C@]3(C)[C@H](CCC45OCC6(CC[C@@](C)(C=O)C[C@@H]64)[C@H](O)C[C@]53C)[C@@]2(C)CC[C@@H]1O[C@@H]1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C57H92O27/c1-51(2)29-14-54(5)28(7-10-57-30-13-52(3,21-61)11-12-56(30,22-76-57)31(63)15-55(54,57)6)53(29,4)9-8-32(51)81-49-45(84-50-44(39(70)36(67)26(18-60)79-50)83-48-42(73)38(69)35(66)25(17-59)78-48)43(82-47-41(72)37(68)34(65)24(16-58)77-47)27(20-75-49)80-46-40(71)33(64)23(62)19-74-46/h21,23-50,58-60,62-73H,7-20,22H2,1-6H3/t23-,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+,52-,53-,54-,55+,56?,57?/m1/s1
• InChIKey: AFVUZRAVZFRTHI-CSUCAWPMSA-N
• XLogP: -4.46
• TPSA: 422.05 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.34
LogP ≤ 5	-4.46
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde?

The IUPAC name of (2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde (CID 163321587) is (2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde.

What is the SMILES notation for (2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde?

The canonical SMILES for (2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde is CC1(C)C2C[C@]3(C)[C@H](CCC45OCC6(CC[C@@](C)(C=O)C[C@@H]64)[C@H](O)C[C@]53C)[C@@]2(C)CC[C@@H]1O[C@@H]1OC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde?

The InChIKey is AFVUZRAVZFRTHI-CSUCAWPMSA-N. The full InChI is InChI=1S/C57H92O27/c1-51(2)29-14-54(5)28(7-10-57-30-13-52(3,21-61)11-12-56(30,22-76-57)31(63)15-55(54,57)6)53(29,4)9-8-32(51)81-49-45(84-50-44(39(70)36(67)26(18-60)79-50)83-48-42(73)38(69)35(66)25(17-59)78-48)43(82-47-41(72)37(68)34(65)24(16-58)77-47)27(20-75-49)80-46-40(71)33(64)23(62)19-74-46/h21,23-50,58-60,62-73H,7-20,22H2,1-6H3/t23-,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+,52-,53-,54-,55+,56?,57?/m1/s1.

What are the key properties of (2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde?

(2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde has a molecular weight of 1209.34 g/mol, XLogP of -4.46, 14 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,9S,12R,13R,17S,19R)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,8,8,12,19-hexamethyl-23-oxahexacyclo[14.5.2.01,17.04,16.05,13.07,12]tricosane-19-carbaldehyde is sourced from PubChem (CID 163321587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).