[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

C56H82O24 — CID 10328874

About [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate (PubChem CID 10328874) has the molecular formula C56H82O24 and a molecular weight of 1139.25 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
• PubChem CID: 10328874
• Molecular Formula: C56H82O24
• Molecular Weight: 1139.25 g/mol
• Exact Mass: 1138.52
• IUPAC Name: [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
• 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]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)C3C2C)[C@@H](O)[C@H]1O[C@@H]1OC(C)C2(OC(=O)[C@@H]([C@@](C)(O)CC)O2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C56H82O24/c1-12-53(10,67)47-48(66)80-56(79-47)25(5)71-49(39(63)45(56)64)76-40-22(2)20-69-55(46(40)65)23(3)37-35(78-55)19-33-31-14-13-29-17-30(60)18-36(54(29,11)32(31)15-16-52(33,37)9)75-50-42(38(62)34(61)21-68-50)77-51-44(74-28(8)59)43(73-27(7)58)41(24(4)70-51)72-26(6)57/h13,23-25,30-47,49-51,60-65,67H,2,12,14-21H2,1,3-11H3/t23?,24-,25?,30+,31?,32?,33?,34-,35?,36+,37?,38-,39+,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-,52-,53-,54-,55-,56?/m0/s1
• InChIKey: JUKUEUOEKLRHAT-YLICETEHSA-N
• XLogP: 0.86
• TPSA: 329.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.25
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate (CID 10328874) is [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate 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]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)C3C2C)[C@@H](O)[C@H]1O[C@@H]1OC(C)C2(OC(=O)[C@@H]([C@@](C)(O)CC)O2)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate?

The InChIKey is JUKUEUOEKLRHAT-YLICETEHSA-N. The full InChI is InChI=1S/C56H82O24/c1-12-53(10,67)47-48(66)80-56(79-47)25(5)71-49(39(63)45(56)64)76-40-22(2)20-69-55(46(40)65)23(3)37-35(78-55)19-33-31-14-13-29-17-30(60)18-36(54(29,11)32(31)15-16-52(33,37)9)75-50-42(38(62)34(61)21-68-50)77-51-44(74-28(8)59)43(73-27(7)58)41(24(4)70-51)72-26(6)57/h13,23-25,30-47,49-51,60-65,67H,2,12,14-21H2,1,3-11H3/t23?,24-,25?,30+,31?,32?,33?,34-,35?,36+,37?,38-,39+,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-,52-,53-,54-,55-,56?/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate?

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate has a molecular weight of 1139.25 g/mol, XLogP of 0.86, 11 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(3'S,4'S,6S,7S,9S,13R,14R,16R)-4'-[[(2R,6S,7R,8R,10S)-6,7-dihydroxy-2-[(2S)-2-hydroxybutan-2-yl]-10-methyl-3-oxo-1,4,9-trioxaspiro[4.5]decan-8-yl]oxy]-3',16-dihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 10328874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).