(2R,3R,4S,5S,6R)-2-[(Z,5S,6S)-6-[(1S,3R,6S,8S,11S,12S,15R,16R)-6-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-hydroxy-2-methylhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C48H80O17 — CID 162844778

About (2R,3R,4S,5S,6R)-2-[(Z,5S,6S)-6-[(1S,3R,6S,8S,11S,12S,15R,16R)-6-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-hydroxy-2-methylhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(Z,5S,6S)-6-[(1S,3R,6S,8S,11S,12S,15R,16R)-6-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-hydroxy-2-methylhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162844778) has the molecular formula C48H80O17 and a molecular weight of 929.15 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(Z,5S,6S)-6-[(1S,3R,6S,8S,11S,12S,15R,16R)-6-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-hydroxy-2-methylhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(Z,5S,6S)-6-[(1S,3R,6S,8S,11S,12S,15R,16R)-6-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-hydroxy-2-methylhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162844778
• Molecular Formula: C48H80O17
• Molecular Weight: 929.15 g/mol
• Exact Mass: 928.54
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(Z,5S,6S)-6-[(1S,3R,6S,8S,11S,12S,15R,16R)-6-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-hydroxy-2-methylhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C/C(=C/C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C48H80O17/c1-22(20-60-41-37(57)34(54)32(52)27(18-49)62-41)8-9-26(51)23(2)25-12-14-46(7)30-11-10-29-44(4,5)31(13-15-47(29)21-48(30,47)17-16-45(25,46)6)64-42-39(59)36(56)40(24(3)61-42)65-43-38(58)35(55)33(53)28(19-50)63-43/h8,23-43,49-59H,9-21H2,1-7H3/b22-8-/t23-,24-,25+,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40-,41+,42-,43-,45+,46-,47+,48-/m0/s1
• InChIKey: YZUVUDWWIUEQBQ-NLKJMROBSA-N
• XLogP: 0.61
• TPSA: 277.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.15
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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 (2R,3R,4S,5S,6R)-2-[(Z,5S,6S)-6-[(1S,3R,6S,8S,11S,12S,15R,16R)-6-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-hydroxy-2-methylhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(Z,5S,6S)-6-[(1S,3R,6S,8S,11S,12S,15R,16R)-6-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-hydroxy-2-methylhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162844778) is (2R,3R,4S,5S,6R)-2-[(Z,5S,6S)-6-[(1S,3R,6S,8S,11S,12S,15R,16R)-6-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-hydroxy-2-methylhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

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

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

The InChIKey is YZUVUDWWIUEQBQ-NLKJMROBSA-N. The full InChI is InChI=1S/C48H80O17/c1-22(20-60-41-37(57)34(54)32(52)27(18-49)62-41)8-9-26(51)23(2)25-12-14-46(7)30-11-10-29-44(4,5)31(13-15-47(29)21-48(30,47)17-16-45(25,46)6)64-42-39(59)36(56)40(24(3)61-42)65-43-38(58)35(55)33(53)28(19-50)63-43/h8,23-43,49-59H,9-21H2,1-7H3/b22-8-/t23-,24-,25+,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40-,41+,42-,43-,45+,46-,47+,48-/m0/s1.

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

(2R,3R,4S,5S,6R)-2-[(Z,5S,6S)-6-[(1S,3R,6S,8S,11S,12S,15R,16R)-6-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-hydroxy-2-methylhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 929.15 g/mol, XLogP of 0.61, 13 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(Z,5S,6S)-6-[(1S,3R,6S,8S,11S,12S,15R,16R)-6-[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-hydroxy-2-methylhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162844778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).