(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C45H70O19 — CID 162934906

About (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162934906) has the molecular formula C45H70O19 and a molecular weight of 915.04 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162934906
• Molecular Formula: C45H70O19
• Molecular Weight: 915.04 g/mol
• Exact Mass: 914.45
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C=C(CCC1=C(C)[C@H]2[C@H](C[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](O)[C@@H](O)[C@H]6O)C[C@@H](O)[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C45H70O19/c1-17(16-58-41-38(56)36(54)33(51)27(14-46)62-41)6-9-25-18(2)30-26(61-25)12-23-22-8-7-20-10-21(11-29(49)45(20,5)31(22)24(48)13-44(23,30)4)60-43-40(37(55)34(52)28(15-47)63-43)64-42-39(57)35(53)32(50)19(3)59-42/h7,19,21-24,26-43,46-57H,1,6,8-16H2,2-5H3/t19-,21+,22-,23-,24+,26-,27+,28+,29+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42-,43+,44-,45+/m0/s1
• InChIKey: GWNCJTZKIAESFW-OYZDMABCSA-N
• XLogP: -2.02
• 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	915.04
LogP ≤ 5	-2.02
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,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 162934906) is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C=C(CCC1=C(C)[C@H]2[C@H](C[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](O)[C@@H](O)[C@H]6O)C[C@@H](O)[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O1)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,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is GWNCJTZKIAESFW-OYZDMABCSA-N. The full InChI is InChI=1S/C45H70O19/c1-17(16-58-41-38(56)36(54)33(51)27(14-46)62-41)6-9-25-18(2)30-26(61-25)12-23-22-8-7-20-10-21(11-29(49)45(20,5)31(22)24(48)13-44(23,30)4)60-43-40(37(55)34(52)28(15-47)63-43)64-42-39(57)35(53)32(50)19(3)59-42/h7,19,21-24,26-43,46-57H,1,6,8-16H2,2-5H3/t19-,21+,22-,23-,24+,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,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 915.04 g/mol, XLogP of -2.02, 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,3R,4S,5S,6R)-2-[[(1S,2S,4S,8S,9S,11R,12S,13R,14R,16R)-11,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162934906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).