(3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol

C33H53NO7 — CID 91133921

About (3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol

(3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol (PubChem CID 91133921) has the molecular formula C33H53NO7 and a molecular weight of 575.79 g/mol. Its IUPAC name is (3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol
• PubChem CID: 91133921
• Molecular Formula: C33H53NO7
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.38
• IUPAC Name: (3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol
• SMILES: CC1CC[C@@]2(NC1)OC1CC3C4CC=C5C[C@@H](O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)CC[C@]5(C)C4CC[C@]3(C)C1C2C
• 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/t17?,18?,20-,21?,22?,23?,24?,25?,26?,27+,28-,29?,30+,31-,32-,33+/m0/s1
• InChIKey: XMLLJGHZPHTUKK-SGSQBDGVSA-N
• XLogP: 3.11
• TPSA: 120.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol?

The IUPAC name of (3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol (CID 91133921) is (3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol.

What is the SMILES notation for (3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol?

The canonical SMILES for (3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol is CC1CC[C@@]2(NC1)OC1CC3C4CC=C5C[C@@H](O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)CC[C@]5(C)C4CC[C@]3(C)C1C2C.

What is the InChIKey of (3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol?

The InChIKey is XMLLJGHZPHTUKK-SGSQBDGVSA-N. 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/t17?,18?,20-,21?,22?,23?,24?,25?,26?,27+,28-,29?,30+,31-,32-,33+/m0/s1.

What are the key properties of (3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol?

(3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol has a molecular weight of 575.79 g/mol, XLogP of 3.11, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-2-(hydroxymethyl)-6-[(6R,7S,9S,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]oxyoxane-3,4,5-triol is sourced from PubChem (CID 91133921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).