(1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one

C53H84O22 — CID 163018816

About (1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one

(1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one (PubChem CID 163018816) has the molecular formula C53H84O22 and a molecular weight of 1073.23 g/mol. Its IUPAC name is (1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one.

Molecular Properties

• Compound Name: (1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one
• PubChem CID: 163018816
• Molecular Formula: C53H84O22
• Molecular Weight: 1073.23 g/mol
• Exact Mass: 1072.55
• IUPAC Name: (1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one
• SMILES: C[C@H]1O[C@H](O[C@H]2[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@]5(C)[C@H]4CC=C4[C@H]6[C@@]7(CC[C@@]45C)CC[C@](C)(OC7=O)[C@@]6(C)O)C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C53H84O22/c1-22-30(57)33(60)36(63)42(68-22)74-40-38(72-45-39(35(62)32(59)26(20-55)70-45)73-43-37(64)34(61)31(58)25(19-54)69-43)24(56)21-67-44(40)71-29-12-13-48(4)27(47(29,2)3)11-14-50(6)28(48)10-9-23-41-52(8,66)51(7)16-18-53(41,46(65)75-51)17-15-49(23,50)5/h9,22,24-45,54-64,66H,10-21H2,1-8H3/t22-,24+,25+,26-,27-,28+,29+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,43-,44-,45+,48+,49+,50+,51+,52+,53-/m1/s1
• InChIKey: CVDQDOSSUTXMST-CYWWHKOBSA-N
• XLogP: -1.24
• TPSA: 342.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.23
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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 (1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one?

The IUPAC name of (1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one (CID 163018816) is (1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one.

What is the SMILES notation for (1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one?

The canonical SMILES for (1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one is C[C@H]1O[C@H](O[C@H]2[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@]5(C)[C@H]4CC=C4[C@H]6[C@@]7(CC[C@@]45C)CC[C@](C)(OC7=O)[C@@]6(C)O)C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one?

The InChIKey is CVDQDOSSUTXMST-CYWWHKOBSA-N. The full InChI is InChI=1S/C53H84O22/c1-22-30(57)33(60)36(63)42(68-22)74-40-38(72-45-39(35(62)32(59)26(20-55)70-45)73-43-37(64)34(61)31(58)25(19-54)69-43)24(56)21-67-44(40)71-29-12-13-48(4)27(47(29,2)3)11-14-50(6)28(48)10-9-23-41-52(8,66)51(7)16-18-53(41,46(65)75-51)17-15-49(23,50)5/h9,22,24-45,54-64,66H,10-21H2,1-8H3/t22-,24+,25+,26-,27-,28+,29+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,43-,44-,45+,48+,49+,50+,51+,52+,53-/m1/s1.

What are the key properties of (1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one?

(1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one has a molecular weight of 1073.23 g/mol, XLogP of -1.24, 10 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5S,8S,10S,13R,14S,18S,19S,20S)-10-[(2R,3R,4S,5S)-4-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one is sourced from PubChem (CID 163018816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).