[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C55H92O23 — CID 162988654

About [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 162988654) has the molecular formula C55H92O23 and a molecular weight of 1121.32 g/mol. Its IUPAC name is [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

• Compound Name: [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• PubChem CID: 162988654
• Molecular Formula: C55H92O23
• Molecular Weight: 1121.32 g/mol
• Exact Mass: 1120.60
• IUPAC Name: [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3C[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O[C@@H]1OC[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C55H92O23/c1-22(11-12-32(77-49-44(69)40(65)37(62)29(19-56)75-49)51(7,8)78-46-41(66)36(61)26(58)20-70-46)33-28(73-25(4)57)18-53(10)30-17-27(74-47-42(67)38(63)34(59)23(2)71-47)45-50(5,6)31(76-48-43(68)39(64)35(60)24(3)72-48)13-14-55(45)21-54(30,55)16-15-52(33,53)9/h22-24,26-49,56,58-69H,11-21H2,1-10H3/t22-,23+,24+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40+,41?,42-,43-,44-,45+,46+,47+,48+,49+,52-,53+,54+,55-/m1/s1
• InChIKey: MAAMQCRKQCCEPR-CWSASLICSA-N
• XLogP: -1.16
• TPSA: 363.13 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.32
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The IUPAC name of [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 162988654) is [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

What is the SMILES notation for [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The canonical SMILES for [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3C[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O[C@@H]1OC[C@@H](O)[C@H](O)C1O.

What is the InChIKey of [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The InChIKey is MAAMQCRKQCCEPR-CWSASLICSA-N. The full InChI is InChI=1S/C55H92O23/c1-22(11-12-32(77-49-44(69)40(65)37(62)29(19-56)75-49)51(7,8)78-46-41(66)36(61)26(58)20-70-46)33-28(73-25(4)57)18-53(10)30-17-27(74-47-42(67)38(63)34(59)23(2)71-47)45-50(5,6)31(76-48-43(68)39(64)35(60)24(3)72-48)13-14-55(45)21-54(30,55)16-15-52(33,53)9/h22-24,26-49,56,58-69H,11-21H2,1-10H3/t22-,23+,24+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40+,41?,42-,43-,44-,45+,46+,47+,48+,49+,52-,53+,54+,55-/m1/s1.

What are the key properties of [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 1121.32 g/mol, XLogP of -1.16, 15 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 162988654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).