(6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one

C48H80O20 — CID 53348644

About (6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one

(6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one (PubChem CID 53348644) has the molecular formula C48H80O20 and a molecular weight of 977.15 g/mol. Its IUPAC name is (6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one.

Molecular Properties

• Compound Name: (6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one
• PubChem CID: 53348644
• Molecular Formula: C48H80O20
• Molecular Weight: 977.15 g/mol
• Exact Mass: 976.52
• IUPAC Name: (6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one
• SMILES: C[C@H](CCC(=O)C(C)(O)CO)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C48H80O20/c1-21(7-10-28(53)46(6,62)20-51)30-22(52)15-45(5)27-9-8-26-43(2,3)29(11-12-47(26)19-48(27,47)14-13-44(30,45)4)67-42-39(68-41-38(61)35(58)32(55)24(17-50)65-41)36(59)33(56)25(66-42)18-63-40-37(60)34(57)31(54)23(16-49)64-40/h21-27,29-42,49-52,54-62H,7-20H2,1-6H3/t21-,22+,23-,24-,25-,26+,27+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,44-,45+,46?,47-,48+/m1/s1
• InChIKey: FIOIHFPDEQTKRG-QOYFUMHZSA-N
• XLogP: -2.04
• TPSA: 335.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.15
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one?

The IUPAC name of (6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one (CID 53348644) is (6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one.

What is the SMILES notation for (6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one?

The canonical SMILES for (6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one is C[C@H](CCC(=O)C(C)(O)CO)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one?

The InChIKey is FIOIHFPDEQTKRG-QOYFUMHZSA-N. The full InChI is InChI=1S/C48H80O20/c1-21(7-10-28(53)46(6,62)20-51)30-22(52)15-45(5)27-9-8-26-43(2,3)29(11-12-47(26)19-48(27,47)14-13-44(30,45)4)67-42-39(68-41-38(61)35(58)32(55)24(17-50)65-41)36(59)33(56)25(66-42)18-63-40-37(60)34(57)31(54)23(16-49)64-40/h21-27,29-42,49-52,54-62H,7-20H2,1-6H3/t21-,22+,23-,24-,25-,26+,27+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,44-,45+,46?,47-,48+/m1/s1.

What are the key properties of (6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one?

(6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one has a molecular weight of 977.15 g/mol, XLogP of -2.04, 15 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1,2-dihydroxy-2-methylheptan-3-one is sourced from PubChem (CID 53348644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).