(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-3,4,5-triol

C38H60O12 — CID 124939348

About (2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 124939348) has the molecular formula C38H60O12 and a molecular weight of 708.89 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 124939348
• Molecular Formula: C38H60O12
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.41
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-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]6O[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3/t17-,18-,19+,21+,22+,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38+/m0/s1
• InChIKey: SKHJNNFXCKTDBG-MLCSSFLASA-N
• XLogP: 2.00
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	2.00
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,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 124939348) is (2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-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]6O[C@@H]6O[C@H](C)[C@H](O)[C@@H](O)[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,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is SKHJNNFXCKTDBG-MLCSSFLASA-N. The full InChI is InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3/t17-,18-,19+,21+,22+,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38+/m0/s1.

What are the key properties of (2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 708.89 g/mol, XLogP of 2.00, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R)-4,5-dihydroxy-2-[(1S,2R,4R,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-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 124939348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).