(2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C41H70O14 — CID 162857101

About (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162857101) has the molecular formula C41H70O14 and a molecular weight of 787.00 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162857101
• Molecular Formula: C41H70O14
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.48
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H](CC[C@@H](O)C(C)(C)O[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C41H70O14/c1-19(8-9-25(46)37(4,5)55-34-31(50)28(47)22(45)17-52-34)27-21(44)15-39(7)33-20(43)14-24-36(2,3)26(54-35-32(51)30(49)29(48)23(16-42)53-35)10-11-40(24)18-41(33,40)13-12-38(27,39)6/h19-35,42-51H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,38-,39+,40-,41+/m1/s1
• InChIKey: BHRNXASDOAEKSN-HGKWOHTCSA-N
• XLogP: 0.56
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.00
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162857101) is (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CC[C@@H](O)C(C)(C)O[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is BHRNXASDOAEKSN-HGKWOHTCSA-N. The full InChI is InChI=1S/C41H70O14/c1-19(8-9-25(46)37(4,5)55-34-31(50)28(47)22(45)17-52-34)27-21(44)15-39(7)33-20(43)14-24-36(2,3)26(54-35-32(51)30(49)29(48)23(16-42)53-35)10-11-40(24)18-41(33,40)13-12-38(27,39)6/h19-35,42-51H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,38-,39+,40-,41+/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 787.00 g/mol, XLogP of 0.56, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162857101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).