(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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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

C42H72O15 — CID 162882918

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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 162882918) has the molecular formula C42H72O15 and a molecular weight of 817.02 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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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: 162882918
• Molecular Formula: C42H72O15
• Molecular Weight: 817.02 g/mol
• Exact Mass: 816.49
• 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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]1O[C@H](CO)[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/C42H72O15/c1-19(8-9-25(47)38(4,5)57-36-33(53)31(51)29(49)23(17-44)55-36)27-21(46)15-40(7)34-20(45)14-24-37(2,3)26(56-35-32(52)30(50)28(48)22(16-43)54-35)10-11-41(24)18-42(34,41)13-12-39(27,40)6/h19-36,43-53H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,24+,25-,26+,27+,28+,29+,30+,31+,32-,33-,34+,35+,36+,39-,40+,41-,42+/m1/s1
• InChIKey: DTEONYNOXVCICB-WRVQCDHTSA-N
• XLogP: -0.08
• TPSA: 259.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.02
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 162882918) 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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]1O[C@H](CO)[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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 DTEONYNOXVCICB-WRVQCDHTSA-N. The full InChI is InChI=1S/C42H72O15/c1-19(8-9-25(47)38(4,5)57-36-33(53)31(51)29(49)23(17-44)55-36)27-21(46)15-40(7)34-20(45)14-24-37(2,3)26(56-35-32(52)30(50)28(48)22(16-43)54-35)10-11-41(24)18-42(34,41)13-12-39(27,40)6/h19-36,43-53H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,24+,25-,26+,27+,28+,29+,30+,31+,32-,33-,34+,35+,36+,39-,40+,41-,42+/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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 817.02 g/mol, XLogP of -0.08, 11 rotatable bonds, 11 hydrogen bond donors, and 15 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,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 162882918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).