(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C39H62O14 — CID 22297584

About (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 22297584) has the molecular formula C39H62O14 and a molecular weight of 754.91 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 22297584
• Molecular Formula: C39H62O14
• Molecular Weight: 754.91 g/mol
• Exact Mass: 754.41
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[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(O)C(O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C39H62O14/c1-16-8-11-39(48-15-16)17(2)26-23(53-39)13-22-20-7-6-19-12-24(29(43)34(47)38(19,5)21(20)9-10-37(22,26)4)50-36-33(31(45)28(42)25(14-40)51-36)52-35-32(46)30(44)27(41)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3/t16?,17-,18-,20+,21-,22-,23-,24?,25+,26-,27-,28-,29?,30+,31-,32+,33+,34?,35-,36+,37-,38-,39+/m0/s1
• InChIKey: QOZBYSLIFVCXJK-CBOSPMEJSA-N
• XLogP: 0.33
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.91
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 22297584) is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[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(O)C(O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is QOZBYSLIFVCXJK-CBOSPMEJSA-N. The full InChI is InChI=1S/C39H62O14/c1-16-8-11-39(48-15-16)17(2)26-23(53-39)13-22-20-7-6-19-12-24(29(43)34(47)38(19,5)21(20)9-10-37(22,26)4)50-36-33(31(45)28(42)25(14-40)51-36)52-35-32(46)30(44)27(41)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3/t16?,17-,18-,20+,21-,22-,23-,24?,25+,26-,27-,28-,29?,30+,31-,32+,33+,34?,35-,36+,37-,38-,39+/m0/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 754.91 g/mol, XLogP of 0.33, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R)-14,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 22297584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).