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

C45H74O19 — CID 10418325

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

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(4S,6R,7S,8R,9S,13R,16S)-6-[(3R)-3,4-dihydroxybutyl]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 10418325) has the molecular formula C45H74O19 and a molecular weight of 919.07 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(4S,6R,7S,8R,9S,13R,16S)-6-[(3R)-3,4-dihydroxybutyl]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(4S,6R,7S,8R,9S,13R,16S)-6-[(3R)-3,4-dihydroxybutyl]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 10418325
• Molecular Formula: C45H74O19
• Molecular Weight: 919.07 g/mol
• Exact Mass: 918.48
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(4S,6R,7S,8R,9S,13R,16S)-6-[(3R)-3,4-dihydroxybutyl]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CO[C@]1(CC[C@@H](O)CO)O[C@H]2CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]2[C@@H]1C
• InChI: InChI=1S/C45H74O19/c1-19-30-27(64-45(19,57-5)13-8-22(49)16-46)15-26-24-7-6-21-14-23(9-11-43(21,3)25(24)10-12-44(26,30)4)59-42-39(63-40-36(55)34(53)31(50)20(2)58-40)38(33(52)29(18-48)61-42)62-41-37(56)35(54)32(51)28(17-47)60-41/h6,19-20,22-42,46-56H,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+/m0/s1
• InChIKey: ZTIOHHBTLGAMAI-LPUWRVRXSA-N
• XLogP: -1.45
• TPSA: 296.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.07
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(4S,6R,7S,8R,9S,13R,16S)-6-[(3R)-3,4-dihydroxybutyl]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 10418325) is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(4S,6R,7S,8R,9S,13R,16S)-6-[(3R)-3,4-dihydroxybutyl]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(4S,6R,7S,8R,9S,13R,16S)-6-[(3R)-3,4-dihydroxybutyl]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CO[C@]1(CC[C@@H](O)CO)O[C@H]2CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]2[C@@H]1C.

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

The InChIKey is ZTIOHHBTLGAMAI-LPUWRVRXSA-N. The full InChI is InChI=1S/C45H74O19/c1-19-30-27(64-45(19,57-5)13-8-22(49)16-46)15-26-24-7-6-21-14-23(9-11-43(21,3)25(24)10-12-44(26,30)4)59-42-39(63-40-36(55)34(53)31(50)20(2)58-40)38(33(52)29(18-48)61-42)62-41-37(56)35(54)32(51)28(17-47)60-41/h6,19-20,22-42,46-56H,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+/m0/s1.

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

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(4S,6R,7S,8R,9S,13R,16S)-6-[(3R)-3,4-dihydroxybutyl]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 919.07 g/mol, XLogP of -1.45, 13 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(4S,6R,7S,8R,9S,13R,16S)-6-[(3R)-3,4-dihydroxybutyl]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 10418325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).