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

C45H74O19 — CID 162961975

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

(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,2R,4S,6S,7S,8R,9R,12S,13R,16S)-2,6-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162961975) 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,3S,4R,5R,6R)-6-[[(1R,2R,4S,6S,7S,8R,9R,12S,13R,16S)-2,6-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,2R,4S,6S,7S,8R,9R,12S,13R,16S)-2,6-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162961975
• Molecular Formula: C45H74O19
• Molecular Weight: 919.07 g/mol
• Exact Mass: 918.48
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,2R,4S,6S,7S,8R,9R,12S,13R,16S)-2,6-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@H](CC[C@]1(O)O[C@H]2C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C45H74O19/c1-19(18-58-39-35(53)33(51)31(49)27(16-46)61-39)8-13-45(57)20(2)29-26(64-45)15-44(56)25-7-6-22-14-23(9-11-42(22,4)24(25)10-12-43(29,44)5)60-41-37(55)34(52)38(28(17-47)62-41)63-40-36(54)32(50)30(48)21(3)59-40/h6,19-21,23-41,46-57H,7-18H2,1-5H3/t19-,20+,21+,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: QOPNMTCJSKTTOM-PGDMWXDWSA-N
• XLogP: -1.72
• TPSA: 307.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.07
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	12
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,3S,4R,5R,6R)-6-[[(1R,2R,4S,6S,7S,8R,9R,12S,13R,16S)-2,6-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,2R,4S,6S,7S,8R,9R,12S,13R,16S)-2,6-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 162961975) is (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,2R,4S,6S,7S,8R,9R,12S,13R,16S)-2,6-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,2R,4S,6S,7S,8R,9R,12S,13R,16S)-2,6-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@H](CC[C@]1(O)O[C@H]2C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is QOPNMTCJSKTTOM-PGDMWXDWSA-N. The full InChI is InChI=1S/C45H74O19/c1-19(18-58-39-35(53)33(51)31(49)27(16-46)61-39)8-13-45(57)20(2)29-26(64-45)15-44(56)25-7-6-22-14-23(9-11-42(22,4)24(25)10-12-43(29,44)5)60-41-37(55)34(52)38(28(17-47)62-41)63-40-36(54)32(50)30(48)21(3)59-40/h6,19-21,23-41,46-57H,7-18H2,1-5H3/t19-,20+,21+,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,4R,5R,6R)-6-[[(1R,2R,4S,6S,7S,8R,9R,12S,13R,16S)-2,6-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,2R,4S,6S,7S,8R,9R,12S,13R,16S)-2,6-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 919.07 g/mol, XLogP of -1.72, 12 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,2R,4S,6S,7S,8R,9R,12S,13R,16S)-2,6-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162961975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).