(2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

C45H74O17 — CID 124904286

About (2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

(2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (PubChem CID 124904286) has the molecular formula C45H74O17 and a molecular weight of 887.07 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• PubChem CID: 124904286
• Molecular Formula: C45H74O17
• Molecular Weight: 887.07 g/mol
• Exact Mass: 886.49
• IUPAC Name: (2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• SMILES: CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)CC[C@]56C[C@@]46CC[C@]23C)O1
• InChI: InChI=1S/C45H74O17/c1-39(2)26(60-38-33(30(52)23(49)18-58-38)61-37-32(54)29(51)22(48)17-57-37)9-11-45-19-44(45)13-12-41(5)34(43(7)10-8-27(62-43)40(3,4)55)20(46)15-42(41,6)25(44)14-24(35(39)45)59-36-31(53)28(50)21(47)16-56-36/h20-38,46-55H,8-19H2,1-7H3/t20-,21+,22+,23+,24+,25+,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,41-,42+,43-,44+,45+/m1/s1
• InChIKey: NAUZBQMEOYSERD-WOJKMGJISA-N
• XLogP: -0.17
• TPSA: 266.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.07
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (CID 124904286) is (2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)CC[C@]56C[C@@]46CC[C@]23C)O1.

What is the InChIKey of (2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The InChIKey is NAUZBQMEOYSERD-WOJKMGJISA-N. The full InChI is InChI=1S/C45H74O17/c1-39(2)26(60-38-33(30(52)23(49)18-58-38)61-37-32(54)29(51)22(48)17-57-37)9-11-45-19-44(45)13-12-41(5)34(43(7)10-8-27(62-43)40(3,4)55)20(46)15-42(41,6)25(44)14-24(35(39)45)59-36-31(53)28(50)21(47)16-56-36/h20-38,46-55H,8-19H2,1-7H3/t20-,21+,22+,23+,24+,25+,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,41-,42+,43-,44+,45+/m1/s1.

What are the key properties of (2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

(2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol has a molecular weight of 887.07 g/mol, XLogP of -0.17, 8 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-2-[[(1S,3S,6R,8S,9S,11S,12S,14R,15S,16R)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 124904286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).