(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol (PubChem CID 154586083) has the molecular formula C33H54NO7+ and a molecular weight of 576.80 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name	(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol
PubChem CID	154586083
Molecular Formula	C33H54NO7+
Molecular Weight	576.80 g/mol
Exact Mass	576.39
IUPAC Name	(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol
SMILES	C[C@@H]1CC[C@@]2([NH2+]C1)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]6O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2C
InChI	InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/p+1/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1
InChIKey	XMLLJGHZPHTUKK-VZNIMFFESA-O
XLogP	2.08
TPSA	125.22 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.80
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol (CID 154586083) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol is C[C@@H]1CC[C@@]2([NH2+]C1)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]6O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol?

The InChIKey is XMLLJGHZPHTUKK-VZNIMFFESA-O. The full InChI is InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/p+1/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol has a molecular weight of 576.80 g/mol, XLogP of 2.08, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 154586083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).