(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol

C44H68O20 — CID 102026851

About (1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol

(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol (PubChem CID 102026851) has the molecular formula C44H68O20 and a molecular weight of 917.01 g/mol. Its IUPAC name is (1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol.

Molecular Properties

• Compound Name: (1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol
• PubChem CID: 102026851
• Molecular Formula: C44H68O20
• Molecular Weight: 917.01 g/mol
• Exact Mass: 916.43
• IUPAC Name: (1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol
• SMILES: C=C1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C44H68O20/c1-16-14-58-44(38(56)29(16)49)23(12-45)28-25(64-44)11-22-20-6-5-18-9-19(47)10-27(43(18,4)21(20)7-8-42(22,28)3)61-41-37(63-40-35(55)33(53)30(50)17(2)59-40)36(32(52)26(13-46)60-41)62-39-34(54)31(51)24(48)15-57-39/h5,17,19-41,45-56H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24+,25-,26+,27+,28-,29-,30-,31-,32+,33+,34+,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-/m0/s1
• InChIKey: OPNGLCCEIUOGGX-MCTUCHJISA-N
• XLogP: -3.34
• TPSA: 316.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.01
LogP ≤ 5	-3.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol?

The IUPAC name of (1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol (CID 102026851) is (1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol.

What is the SMILES notation for (1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol?

The canonical SMILES for (1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol is C=C1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2CO)[C@@H](O)[C@H]1O.

What is the InChIKey of (1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol?

The InChIKey is OPNGLCCEIUOGGX-MCTUCHJISA-N. The full InChI is InChI=1S/C44H68O20/c1-16-14-58-44(38(56)29(16)49)23(12-45)28-25(64-44)11-22-20-6-5-18-9-19(47)10-27(43(18,4)21(20)7-8-42(22,28)3)61-41-37(63-40-35(55)33(53)30(50)17(2)59-40)36(32(52)26(13-46)60-41)62-39-34(54)31(51)24(48)15-57-39/h5,17,19-41,45-56H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24+,25-,26+,27+,28-,29-,30-,31-,32+,33+,34+,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-/m0/s1.

What are the key properties of (1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol?

(1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol has a molecular weight of 917.01 g/mol, XLogP of -3.34, 8 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3'S,4S,4'S,6S,7R,8R,9S,12S,13R,14R,16R)-14-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol is sourced from PubChem (CID 102026851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).