(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol

C37H58O12 — CID 46939336

About (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol (PubChem CID 46939336) has the molecular formula C37H58O12 and a molecular weight of 694.86 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol
• PubChem CID: 46939336
• Molecular Formula: C37H58O12
• Molecular Weight: 694.86 g/mol
• Exact Mass: 694.39
• IUPAC Name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol
• SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C37H58O12/c1-17-7-10-37(46-14-17)18(2)28-26(49-37)13-23-21-6-5-19-11-20(38)12-27(36(19,4)22(21)8-9-35(23,28)3)47-34-31(43)32(25(40)16-45-34)48-33-30(42)29(41)24(39)15-44-33/h5,17-18,20-34,38-43H,6-16H2,1-4H3/t17-,18-,20+,21+,22-,23-,24+,25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36-,37+/m0/s1
• InChIKey: PDBKQWDSKXVQCM-IPVKTYBRSA-N
• XLogP: 1.61
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.86
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol (CID 46939336) is (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol?

The InChIKey is PDBKQWDSKXVQCM-IPVKTYBRSA-N. The full InChI is InChI=1S/C37H58O12/c1-17-7-10-37(46-14-17)18(2)28-26(49-37)13-23-21-6-5-19-11-20(38)12-27(36(19,4)22(21)8-9-35(23,28)3)47-34-31(43)32(25(40)16-45-34)48-33-30(42)29(41)24(39)15-44-33/h5,17-18,20-34,38-43H,6-16H2,1-4H3/t17-,18-,20+,21+,22-,23-,24+,25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36-,37+/m0/s1.

What are the key properties of (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol?

(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol has a molecular weight of 694.86 g/mol, XLogP of 1.61, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 46939336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).