[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate

C49H78O20 — CID 101015421

About [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate (PubChem CID 101015421) has the molecular formula C49H78O20 and a molecular weight of 987.14 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate
• PubChem CID: 101015421
• Molecular Formula: C49H78O20
• Molecular Weight: 987.14 g/mol
• Exact Mass: 986.51
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@@H](CC(=O)OC)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C49H78O20/c1-20(2)22-10-13-49(15-14-46(6)23(30(22)49)16-24(51)40-47(46,7)12-11-27-45(4,5)69-28(48(27,40)8)17-29(52)62-9)44(61)68-43-37(59)34(56)32(54)26(66-43)19-63-41-38(60)35(57)39(25(18-50)65-41)67-42-36(58)33(55)31(53)21(3)64-42/h21-28,30-43,50-51,53-60H,1,10-19H2,2-9H3/t21-,22-,23+,24+,25+,26+,27-,28+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41+,42-,43-,46+,47+,48+,49-/m0/s1
• InChIKey: ITQYJNNFOOJKNA-XMIFJMMHSA-N
• XLogP: -0.45
• TPSA: 310.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.14
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate?

The IUPAC name of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate (CID 101015421) is [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@@H](CC(=O)OC)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate?

The InChIKey is ITQYJNNFOOJKNA-XMIFJMMHSA-N. The full InChI is InChI=1S/C49H78O20/c1-20(2)22-10-13-49(15-14-46(6)23(30(22)49)16-24(51)40-47(46,7)12-11-27-45(4,5)69-28(48(27,40)8)17-29(52)62-9)44(61)68-43-37(59)34(56)32(54)26(66-43)19-63-41-38(60)35(57)39(25(18-50)65-41)67-42-36(58)33(55)31(53)21(3)64-42/h21-28,30-43,50-51,53-60H,1,10-19H2,2-9H3/t21-,22-,23+,24+,25+,26+,27-,28+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41+,42-,43-,46+,47+,48+,49-/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate?

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate has a molecular weight of 987.14 g/mol, XLogP of -0.45, 11 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,5R,8R,9R,10S,11R,13R,14R,15R,18S)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-1,2,6,6,9-pentamethyl-15-prop-1-en-2-yl-7-oxapentacyclo[11.7.0.02,10.05,9.014,18]icosane-18-carboxylate is sourced from PubChem (CID 101015421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).