(2R,3R,4S,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C37H60O10 — CID 177448081

About (2R,3R,4S,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 177448081) has the molecular formula C37H60O10 and a molecular weight of 664.88 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-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,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 177448081
• Molecular Formula: C37H60O10
• Molecular Weight: 664.88 g/mol
• Exact Mass: 664.42
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CO[C@H]1O[C@H](C=C(C)C)[C@@H](O)[C@@H]1[C@H]1CC[C@@]2(C)[C@@H]3CCC4[C@@](C)(CO)C(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/C37H60O10/c1-19(2)15-21-27(40)26(31(44-6)45-21)20-9-11-35(5)24-8-7-23-33(3,18-39)25(47-32-30(43)29(42)28(41)22(16-38)46-32)10-12-36(23)17-37(24,36)14-13-34(20,35)4/h15,20-32,38-43H,7-14,16-18H2,1-6H3/t20-,21-,22-,23?,24+,25?,26+,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,37+/m1/s1
• InChIKey: BOECQQUDFVMJFS-SLKMVKNPSA-N
• XLogP: 2.90
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.88
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-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,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 177448081) is (2R,3R,4S,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-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,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-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,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CO[C@H]1O[C@H](C=C(C)C)[C@@H](O)[C@@H]1[C@H]1CC[C@@]2(C)[C@@H]3CCC4[C@@](C)(CO)C(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,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is BOECQQUDFVMJFS-SLKMVKNPSA-N. The full InChI is InChI=1S/C37H60O10/c1-19(2)15-21-27(40)26(31(44-6)45-21)20-9-11-35(5)24-8-7-23-33(3,18-39)25(47-32-30(43)29(42)28(41)22(16-38)46-32)10-12-36(23)17-37(24,36)14-13-34(20,35)4/h15,20-32,38-43H,7-14,16-18H2,1-6H3/t20-,21-,22-,23?,24+,25?,26+,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,37+/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-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 664.88 g/mol, XLogP of 2.90, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-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 177448081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).