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

C38H58O18S2 — CID 162936741

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

[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4R,5S)-4-hydroxy-5-sulfooxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hydrogen sulfate (PubChem CID 162936741) has the molecular formula C38H58O18S2 and a molecular weight of 867.00 g/mol. Its IUPAC name is [(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4R,5S)-4-hydroxy-5-sulfooxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4R,5S)-4-hydroxy-5-sulfooxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hydrogen sulfate
• PubChem CID: 162936741
• Molecular Formula: C38H58O18S2
• Molecular Weight: 867.00 g/mol
• Exact Mass: 866.31
• IUPAC Name: [(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4R,5S)-4-hydroxy-5-sulfooxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hydrogen sulfate
• SMILES: C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OS(=O)(=O)O)C[C@@H](O[C@@H]6OC[C@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C38H58O18S2/c1-17-8-11-38(50-15-17)18(2)28-25(54-38)14-24-22-7-6-20-12-21(55-57(43,44)45)13-27(37(20,5)23(22)9-10-36(24,28)4)52-35-33(30(40)26(16-49-35)56-58(46,47)48)53-34-32(42)31(41)29(39)19(3)51-34/h6,18-19,21-35,39-42H,1,7-16H2,2-5H3,(H,43,44,45)(H,46,47,48)/t18-,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1
• InChIKey: AYNJOZRDZXDVJY-RFJPXPNDSA-N
• XLogP: 1.57
• TPSA: 263.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.00
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4R,5S)-4-hydroxy-5-sulfooxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hydrogen sulfate (CID 162936741) is [(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4R,5S)-4-hydroxy-5-sulfooxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hydrogen sulfate.

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

The canonical SMILES for [(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4R,5S)-4-hydroxy-5-sulfooxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hydrogen sulfate is C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OS(=O)(=O)O)C[C@@H](O[C@@H]6OC[C@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

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

The InChIKey is AYNJOZRDZXDVJY-RFJPXPNDSA-N. The full InChI is InChI=1S/C38H58O18S2/c1-17-8-11-38(50-15-17)18(2)28-25(54-38)14-24-22-7-6-20-12-21(55-57(43,44)45)13-27(37(20,5)23(22)9-10-36(24,28)4)52-35-33(30(40)26(16-49-35)56-58(46,47)48)53-34-32(42)31(41)29(39)19(3)51-34/h6,18-19,21-35,39-42H,1,7-16H2,2-5H3,(H,43,44,45)(H,46,47,48)/t18-,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1.

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

[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4R,5S)-4-hydroxy-5-sulfooxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hydrogen sulfate has a molecular weight of 867.00 g/mol, XLogP of 1.57, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4R,5S)-4-hydroxy-5-sulfooxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hydrogen sulfate is sourced from PubChem (CID 162936741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).