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

C45H74O18 — CID 15603934

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

(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 15603934) has the molecular formula C45H74O18 and a molecular weight of 903.07 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 15603934
• Molecular Formula: C45H74O18
• Molecular Weight: 903.07 g/mol
• Exact Mass: 902.49
• IUPAC Name: (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(CO)CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](OC7O[C@H](CO)[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
• InChI: InChI=1S/C45H74O18/c1-19(16-46)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-42-39(34(52)32(50)29(18-48)60-42)62-40-37(55)35(53)38(21(3)57-40)61-41-36(54)33(51)31(49)28(17-47)59-41/h6,19-21,23-42,46-56H,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?/m0/s1
• InChIKey: ZMSMHIGPBJBYIB-XDVPAMJGSA-N
• XLogP: -0.83
• TPSA: 287.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.07
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 15603934) is (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(CO)CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](OC7O[C@H](CO)[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.

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

The InChIKey is ZMSMHIGPBJBYIB-XDVPAMJGSA-N. The full InChI is InChI=1S/C45H74O18/c1-19(16-46)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-42-39(34(52)32(50)29(18-48)60-42)62-40-37(55)35(53)38(21(3)57-40)61-41-36(54)33(51)31(49)28(17-47)59-41/h6,19-21,23-42,46-56H,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?/m0/s1.

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

(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 903.07 g/mol, XLogP of -0.83, 12 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-6-hydroxy-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 15603934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).