(1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one

C47H76O16 — CID 163106047

About (1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one

(1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one (PubChem CID 163106047) has the molecular formula C47H76O16 and a molecular weight of 897.11 g/mol. Its IUPAC name is (1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one.

Molecular Properties

• Compound Name: (1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one
• PubChem CID: 163106047
• Molecular Formula: C47H76O16
• Molecular Weight: 897.11 g/mol
• Exact Mass: 896.51
• IUPAC Name: (1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@H]6CC[C@@H]7[C@H]8[C@@H](C)[C@]9(C)CC[C@@]8(CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)C(=O)O9)O[C@H](CO)[C@@H](O)[C@@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C47H76O16/c1-21-29-23-9-10-27-43(5)13-12-28(42(3,4)26(43)11-14-45(27,7)44(23,6)15-17-47(29)18-16-46(21,8)63-41(47)56)60-40-37(34(54)32(52)25(19-48)59-40)62-39-36(31(51)24(49)20-57-39)61-38-35(55)33(53)30(50)22(2)58-38/h21-40,48-55H,9-20H2,1-8H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-,34+,35-,36-,37-,38+,39+,40+,43-,44-,45-,46+,47-/m1/s1
• InChIKey: SUSQHPKXERIBBD-WIMXTTIXSA-N
• XLogP: 1.90
• TPSA: 243.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.11
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one?

The IUPAC name of (1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one (CID 163106047) is (1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one.

What is the SMILES notation for (1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one?

The canonical SMILES for (1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@H]6CC[C@@H]7[C@H]8[C@@H](C)[C@]9(C)CC[C@@]8(CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)C(=O)O9)O[C@H](CO)[C@@H](O)[C@@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one?

The InChIKey is SUSQHPKXERIBBD-WIMXTTIXSA-N. The full InChI is InChI=1S/C47H76O16/c1-21-29-23-9-10-27-43(5)13-12-28(42(3,4)26(43)11-14-45(27,7)44(23,6)15-17-47(29)18-16-46(21,8)63-41(47)56)60-40-37(34(54)32(52)25(19-48)59-40)62-39-36(31(51)24(49)20-57-39)61-38-35(55)33(53)30(50)22(2)58-38/h21-40,48-55H,9-20H2,1-8H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-,34+,35-,36-,37-,38+,39+,40+,43-,44-,45-,46+,47-/m1/s1.

What are the key properties of (1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one?

(1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one has a molecular weight of 897.11 g/mol, XLogP of 1.90, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,8R,10S,13S,14R,17R,18S,19R,20S)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one is sourced from PubChem (CID 163106047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).