(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C48H82O18 — CID 101274694

About (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101274694) has the molecular formula C48H82O18 and a molecular weight of 947.17 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 101274694
• Molecular Formula: C48H82O18
• Molecular Weight: 947.17 g/mol
• Exact Mass: 946.55
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)C(O)CC[C@@H](C)[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](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@@]45C[C@@]35CC(O)[C@]12C
• InChI: InChI=1S/C48H82O18/c1-20(2)23(51)10-9-21(3)31-24(52)15-45(7)28-12-11-27-44(5,6)30(13-14-47(27)19-48(28,47)16-29(53)46(31,45)8)64-43-40(36(58)34(56)26(18-50)63-43)66-42-38(60)39(32(54)22(4)61-42)65-41-37(59)35(57)33(55)25(17-49)62-41/h20-43,49-60H,9-19H2,1-8H3/t21-,22+,23?,24+,25-,26-,27+,28+,29?,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,45+,46-,47-,48+/m1/s1
• InChIKey: CZHJPUDHVUAVQV-QMXRBZSUSA-N
• XLogP: -0.34
• TPSA: 298.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.17
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101274694) is (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)C(O)CC[C@@H](C)[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](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@@]45C[C@@]35CC(O)[C@]12C.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is CZHJPUDHVUAVQV-QMXRBZSUSA-N. The full InChI is InChI=1S/C48H82O18/c1-20(2)23(51)10-9-21(3)31-24(52)15-45(7)28-12-11-27-44(5,6)30(13-14-47(27)19-48(28,47)16-29(53)46(31,45)8)64-43-40(36(58)34(56)26(18-50)63-43)66-42-38(60)39(32(54)22(4)61-42)65-41-37(59)35(57)33(55)25(17-49)62-41/h20-43,49-60H,9-19H2,1-8H3/t21-,22+,23?,24+,25-,26-,27+,28+,29?,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,45+,46-,47-,48+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 947.17 g/mol, XLogP of -0.34, 13 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R)-14,17-dihydroxy-15-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101274694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).