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

C38H60O13 — CID 162857965

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

(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,5'R,6S,8S,9S,12S,13S,16S)-8-hydroxy-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162857965) has the molecular formula C38H60O13 and a molecular weight of 724.89 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,5'R,6S,8S,9S,12S,13S,16S)-8-hydroxy-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,5'R,6S,8S,9S,12S,13S,16S)-8-hydroxy-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162857965
• Molecular Formula: C38H60O13
• Molecular Weight: 724.89 g/mol
• Exact Mass: 724.40
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,5'R,6S,8S,9S,12S,13S,16S)-8-hydroxy-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1CC[C@]2(C[C@@]3(O)[C@H](C[C@@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](C)[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)CC[C@@]6(C)[C@H]5CC[C@@]43C)O2)OC1
• InChI: InChI=1S/C38H60O13/c1-18-7-12-37(46-16-18)17-38(45)26(51-37)14-24-22-6-5-20-13-21(8-10-35(20,3)23(22)9-11-36(24,38)4)48-34-31(44)32(28(41)25(15-39)49-34)50-33-30(43)29(42)27(40)19(2)47-33/h5,18-19,21-34,39-45H,6-17H2,1-4H3/t18-,19-,21+,22-,23+,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38-/m1/s1
• InChIKey: DFOHFJRMPJQMEH-CYORNPBESA-N
• XLogP: 1.26
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.89
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,5'R,6S,8S,9S,12S,13S,16S)-8-hydroxy-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,5'R,6S,8S,9S,12S,13S,16S)-8-hydroxy-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 162857965) is (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,5'R,6S,8S,9S,12S,13S,16S)-8-hydroxy-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,5'R,6S,8S,9S,12S,13S,16S)-8-hydroxy-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1CC[C@]2(C[C@@]3(O)[C@H](C[C@@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](C)[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)CC[C@@]6(C)[C@H]5CC[C@@]43C)O2)OC1.

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

The InChIKey is DFOHFJRMPJQMEH-CYORNPBESA-N. The full InChI is InChI=1S/C38H60O13/c1-18-7-12-37(46-16-18)17-38(45)26(51-37)14-24-22-6-5-20-13-21(8-10-35(20,3)23(22)9-11-36(24,38)4)48-34-31(44)32(28(41)25(15-39)49-34)50-33-30(43)29(42)27(40)19(2)47-33/h5,18-19,21-34,39-45H,6-17H2,1-4H3/t18-,19-,21+,22-,23+,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38-/m1/s1.

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

(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,5'R,6S,8S,9S,12S,13S,16S)-8-hydroxy-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 724.89 g/mol, XLogP of 1.26, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,5'R,6S,8S,9S,12S,13S,16S)-8-hydroxy-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162857965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).