(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C49H76O23 — CID 42617603

About (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 42617603) has the molecular formula C49H76O23 and a molecular weight of 1033.12 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 42617603
• Molecular Formula: C49H76O23
• Molecular Weight: 1033.12 g/mol
• Exact Mass: 1032.48
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C=C1CO[C@@]2(OC3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@]6(C)C5CC[C@]4(C)C3C2CO)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C49H76O23/c1-17-14-65-49(42(62)39(17)69-44-37(60)34(57)31(54)18(2)66-44)25(13-50)30-28(72-49)12-24-22-7-6-20-10-21(51)11-29(48(20,5)23(22)8-9-47(24,30)4)68-46-41(71-45-38(61)35(58)32(55)19(3)67-45)40(27(53)16-64-46)70-43-36(59)33(56)26(52)15-63-43/h6,18-19,21-46,50-62H,1,7-16H2,2-5H3/t18-,19+,21-,22?,23?,24?,25?,26-,27+,28?,29-,30?,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+/m1/s1
• InChIKey: ONONXOKXLFYYAW-TWRZHFCFSA-N
• XLogP: -3.85
• TPSA: 355.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.12
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

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-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 42617603) is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C=C1CO[C@@]2(OC3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@]6(C)C5CC[C@]4(C)C3C2CO)[C@@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is ONONXOKXLFYYAW-TWRZHFCFSA-N. The full InChI is InChI=1S/C49H76O23/c1-17-14-65-49(42(62)39(17)69-44-37(60)34(57)31(54)18(2)66-44)25(13-50)30-28(72-49)12-24-22-7-6-20-10-21(51)11-29(48(20,5)23(22)8-9-47(24,30)4)68-46-41(71-45-38(61)35(58)32(55)19(3)67-45)40(27(53)16-64-46)70-43-36(59)33(56)26(52)15-63-43/h6,18-19,21-46,50-62H,1,7-16H2,2-5H3/t18-,19+,21-,22?,23?,24?,25?,26-,27+,28?,29-,30?,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+/m1/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1033.12 g/mol, XLogP of -3.85, 9 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,9S,13R,14R,16R)-3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 42617603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).