(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C45H72O17 — CID 174188523

About (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 174188523) has the molecular formula C45H72O17 and a molecular weight of 885.05 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 174188523
• Molecular Formula: C45H72O17
• Molecular Weight: 885.05 g/mol
• Exact Mass: 884.48
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7OC(CCC8(C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C45H72O17/c1-19-26(10-11-43(3)18-55-43)58-27-15-25-23-7-6-21-14-22(8-12-44(21,4)24(23)9-13-45(25,5)30(19)27)57-42-39(62-41-36(53)34(51)32(49)28(16-46)59-41)37(54)38(29(17-47)60-42)61-40-35(52)33(50)31(48)20(2)56-40/h6,19-20,22-42,46-54H,7-18H2,1-5H3/t19-,20+,22?,23-,24+,25+,26?,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43?,44+,45+/m1/s1
• InChIKey: GMPDEVKNHGRTDT-VDWFEJDHSA-N
• XLogP: 0.01
• TPSA: 259.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.05
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 174188523) is (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7OC(CCC8(C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is GMPDEVKNHGRTDT-VDWFEJDHSA-N. The full InChI is InChI=1S/C45H72O17/c1-19-26(10-11-43(3)18-55-43)58-27-15-25-23-7-6-21-14-22(8-12-44(21,4)24(23)9-13-45(25,5)30(19)27)57-42-39(62-41-36(53)34(51)32(49)28(16-46)59-41)37(54)38(29(17-47)60-42)61-40-35(52)33(50)31(48)20(2)56-40/h6,19-20,22-42,46-54H,7-18H2,1-5H3/t19-,20+,22?,23-,24+,25+,26?,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43?,44+,45+/m1/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 885.05 g/mol, XLogP of 0.01, 11 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2S,4S,7S,8R,9S,12S,13R)-7,9,13-trimethyl-6-[2-(2-methyloxiran-2-yl)ethyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 174188523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).