(2S,3S,4R,5R)-2-[(2R,3R,4S,5S)-2-[[(1S,3R,6R,8S,9R,11S,12S,14S,15S,16S)-15-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol

C40H68O13 — CID 162972419

About (2S,3S,4R,5R)-2-[(2R,3R,4S,5S)-2-[[(1S,3R,6R,8S,9R,11S,12S,14S,15S,16S)-15-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol

(2S,3S,4R,5R)-2-[(2R,3R,4S,5S)-2-[[(1S,3R,6R,8S,9R,11S,12S,14S,15S,16S)-15-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 162972419) has the molecular formula C40H68O13 and a molecular weight of 756.97 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(2R,3R,4S,5S)-2-[[(1S,3R,6R,8S,9R,11S,12S,14S,15S,16S)-15-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2-[(2R,3R,4S,5S)-2-[[(1S,3R,6R,8S,9R,11S,12S,14S,15S,16S)-15-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 162972419
• Molecular Formula: C40H68O13
• Molecular Weight: 756.97 g/mol
• Exact Mass: 756.47
• IUPAC Name: (2S,3S,4R,5R)-2-[(2R,3R,4S,5S)-2-[[(1S,3R,6R,8S,9R,11S,12S,14S,15S,16S)-15-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@@H](O)[C@@H]4C(C)(C)[C@H](O[C@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@@]12C
• InChI: InChI=1S/C40H68O13/c1-19(8-9-25(45)36(4,5)49)27-21(42)15-38(7)24-14-20(41)32-35(2,3)26(10-11-40(32)18-39(24,40)13-12-37(27,38)6)52-34-31(29(47)23(44)17-51-34)53-33-30(48)28(46)22(43)16-50-33/h19-34,41-49H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26+,27+,28+,29-,30-,31+,32+,33-,34+,37-,38-,39-,40+/m0/s1
• InChIKey: CQGUDVRRZKLXFR-WVIZIRKDSA-N
• XLogP: 1.20
• TPSA: 218.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.97
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R)-2-[(2R,3R,4S,5S)-2-[[(1S,3R,6R,8S,9R,11S,12S,14S,15S,16S)-15-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol (CID 162972419) is (2S,3S,4R,5R)-2-[(2R,3R,4S,5S)-2-[[(1S,3R,6R,8S,9R,11S,12S,14S,15S,16S)-15-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol.

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

The canonical SMILES for (2S,3S,4R,5R)-2-[(2R,3R,4S,5S)-2-[[(1S,3R,6R,8S,9R,11S,12S,14S,15S,16S)-15-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol is C[C@@H](CC[C@H](O)C(C)(C)O)[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@@H](O)[C@@H]4C(C)(C)[C@H](O[C@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@@]12C.

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

The InChIKey is CQGUDVRRZKLXFR-WVIZIRKDSA-N. The full InChI is InChI=1S/C40H68O13/c1-19(8-9-25(45)36(4,5)49)27-21(42)15-38(7)24-14-20(41)32-35(2,3)26(10-11-40(32)18-39(24,40)13-12-37(27,38)6)52-34-31(29(47)23(44)17-51-34)53-33-30(48)28(46)22(43)16-50-33/h19-34,41-49H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26+,27+,28+,29-,30-,31+,32+,33-,34+,37-,38-,39-,40+/m0/s1.

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

(2S,3S,4R,5R)-2-[(2R,3R,4S,5S)-2-[[(1S,3R,6R,8S,9R,11S,12S,14S,15S,16S)-15-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 756.97 g/mol, XLogP of 1.20, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-2-[(2R,3R,4S,5S)-2-[[(1S,3R,6R,8S,9R,11S,12S,14S,15S,16S)-15-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-9,14-dihydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162972419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).