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

C45H73NO15 — CID 162902313

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

(2S,3S,4R,5S,6R)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,7S,8R,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162902313) has the molecular formula C45H73NO15 and a molecular weight of 868.07 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,7S,8R,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6R)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,7S,8R,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162902313
• Molecular Formula: C45H73NO15
• Molecular Weight: 868.07 g/mol
• Exact Mass: 867.50
• IUPAC Name: (2S,3S,4R,5S,6R)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,7S,8R,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)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(60-41-37(54)35(52)32(49)22(4)56-41)38(33(50)29(18-47)58-42)59-40-36(53)34(51)31(48)21(3)55-40/h7,19-22,24-42,46-54H,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+/m1/s1
• InChIKey: VKDALDXSJHLPQQ-YXISUXNDSA-N
• XLogP: 0.81
• TPSA: 238.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.07
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	9
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,3S,4R,5S,6R)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,7S,8R,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3S,4R,5S,6R)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,7S,8R,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 162902313) is (2S,3S,4R,5S,6R)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,7S,8R,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3S,4R,5S,6R)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,7S,8R,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

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

The InChIKey is VKDALDXSJHLPQQ-YXISUXNDSA-N. The full InChI is InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)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(60-41-37(54)35(52)32(49)22(4)56-41)38(33(50)29(18-47)58-42)59-40-36(53)34(51)31(48)21(3)55-40/h7,19-22,24-42,46-54H,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+/m1/s1.

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

(2S,3S,4R,5S,6R)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,7S,8R,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 868.07 g/mol, XLogP of 0.81, 7 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6R)-2-[(2S,3S,4R,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6S,7S,8R,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162902313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).