(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C45H72O16 — CID 23304304

About (2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 23304304) has the molecular formula C45H72O16 and a molecular weight of 869.06 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 23304304
• Molecular Formula: C45H72O16
• Molecular Weight: 869.06 g/mol
• Exact Mass: 868.48
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1C2C(CC3C4CC=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[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@@]32C)OC12CC[C@H](C)CO2
• InChI: InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20?,21+,22+,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: VNONINPVFQTJOC-WSAQIJSHSA-N
• XLogP: 1.24
• TPSA: 235.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.06
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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,6R)-2-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 23304304) is (2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1C2C(CC3C4CC=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[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@@]32C)OC12CC[C@H](C)CO2.

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

The InChIKey is VNONINPVFQTJOC-WSAQIJSHSA-N. The full InChI is InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20?,21+,22+,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 (2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 869.06 g/mol, XLogP of 1.24, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(5'S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 23304304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).