[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate

C51H80O23 — CID 10351147

About [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate

[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 10351147) has the molecular formula C51H80O23 and a molecular weight of 1061.18 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• PubChem CID: 10351147
• Molecular Formula: C51H80O23
• Molecular Weight: 1061.18 g/mol
• Exact Mass: 1060.51
• IUPAC Name: [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O[C@@H]3C[C@H](O)CC4=CC[C@H]5[C@@H]6C[C@@H]7O[C@@]8(OC[C@H](C)[C@H](O[C@@H]9O[C@H](C)[C@H](O)[C@H](O)[C@H]9O)[C@@H]8O)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]5[C@]43C)OC[C@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1C
• InChI: InChI=1S/C51H80O23/c1-18-15-66-51(44(63)40(18)71-46-38(61)35(58)33(56)20(3)67-46)19(2)32-30(74-51)14-27-25-9-8-23-12-24(53)13-31(50(23,7)26(25)10-11-49(27,32)6)70-48-43(73-47-39(62)36(59)41(21(4)68-47)69-22(5)52)42(29(55)17-65-48)72-45-37(60)34(57)28(54)16-64-45/h8,18-21,24-48,53-63H,9-17H2,1-7H3/t18-,19-,20+,21-,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-,50-,51-/m0/s1
• InChIKey: NYQZCRPFFFQFKL-FHOSKLHUSA-N
• XLogP: -2.17
• TPSA: 341.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.18
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	11
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,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate (CID 10351147) is [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O[C@@H]3C[C@H](O)CC4=CC[C@H]5[C@@H]6C[C@@H]7O[C@@]8(OC[C@H](C)[C@H](O[C@@H]9O[C@H](C)[C@H](O)[C@H](O)[C@H]9O)[C@@H]8O)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]5[C@]43C)OC[C@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1C.

What is the InChIKey of [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate?

The InChIKey is NYQZCRPFFFQFKL-FHOSKLHUSA-N. The full InChI is InChI=1S/C51H80O23/c1-18-15-66-51(44(63)40(18)71-46-38(61)35(58)33(56)20(3)67-46)19(2)32-30(74-51)14-27-25-9-8-23-12-24(53)13-31(50(23,7)26(25)10-11-49(27,32)6)70-48-43(73-47-39(62)36(59)41(21(4)68-47)69-22(5)52)42(29(55)17-65-48)72-45-37(60)34(57)28(54)16-64-45/h8,18-21,24-48,53-63H,9-17H2,1-7H3/t18-,19-,20+,21-,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-,50-,51-/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate?

[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 1061.18 g/mol, XLogP of -2.17, 9 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[(1S,2S,3'S,4S,4'S,5'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-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-4,5-dihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 10351147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).