[(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate

C51H78O13 — CID 171342605

IUPAC[(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate
SMILESCCC(=O)[C@@H](C)[C@H](OC(C)=O)[C@@H](C)/C=C/C(=O)O[C@@H]1[C@H](C)[C@H](CC[C@H](/C=C/C=C/C[C@@H](C)[C@H](OC(C)=O)[C@@]2(C)OC=C(C)C2=O)CC)O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)OC(C)=O)O2)[C@H]1C
InChIInChI=1S/C51H78O13/c1-15-41(21-19-17-18-20-32(5)49(61-40(13)54)50(14)48(57)33(6)29-58-50)23-24-43-36(9)47(62-45(56)25-22-31(4)46(60-39(12)53)35(8)42(55)16-2)37(10)51(63-43)27-26-30(3)44(64-51)28-34(7)59-38(11)52/h17-19,21-22,25,29-32,34-37,41,43-44,46-47,49H,15-16,20,23-24,26-28H2,1-14H3/b18-17+,21-19+,25-22+/t30-,31-,32+,34+,35+,36+,37-,41-,43-,44-,46+,47+,49-,50-,51-/m0/s1
InChIKeyMNNHDRRRDURWII-UJSZVKLGSA-N
MW899.17 g/mol
LogP9.30
Rot. Bonds22

About [(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate

[(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate (PubChem CID 171342605) has the molecular formula C51H78O13 and a molecular weight of 899.17 g/mol. Its IUPAC name is [(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate.

Molecular Properties

Compound Name[(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate
PubChem CID171342605
Molecular FormulaC51H78O13
Molecular Weight899.17 g/mol
Exact Mass898.54
IUPAC Name[(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate
SMILESCCC(=O)[C@@H](C)[C@H](OC(C)=O)[C@@H](C)/C=C/C(=O)O[C@@H]1[C@H](C)[C@H](CC[C@H](/C=C/C=C/C[C@@H](C)[C@H](OC(C)=O)[C@@]2(C)OC=C(C)C2=O)CC)O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)OC(C)=O)O2)[C@H]1C
InChIInChI=1S/C51H78O13/c1-15-41(21-19-17-18-20-32(5)49(61-40(13)54)50(14)48(57)33(6)29-58-50)23-24-43-36(9)47(62-45(56)25-22-31(4)46(60-39(12)53)35(8)42(55)16-2)37(10)51(63-43)27-26-30(3)44(64-51)28-34(7)59-38(11)52/h17-19,21-22,25,29-32,34-37,41,43-44,46-47,49H,15-16,20,23-24,26-28H2,1-14H3/b18-17+,21-19+,25-22+/t30-,31-,32+,34+,35+,36+,37-,41-,43-,44-,46+,47+,49-,50-,51-/m0/s1
InChIKeyMNNHDRRRDURWII-UJSZVKLGSA-N
XLogP9.30
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.17
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate?
The IUPAC name of [(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate (CID 171342605) is [(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate.
What is the SMILES notation for [(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate?
The canonical SMILES for [(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate is CCC(=O)[C@@H](C)[C@H](OC(C)=O)[C@@H](C)/C=C/C(=O)O[C@@H]1[C@H](C)[C@H](CC[C@H](/C=C/C=C/C[C@@H](C)[C@H](OC(C)=O)[C@@]2(C)OC=C(C)C2=O)CC)O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)OC(C)=O)O2)[C@H]1C.
What is the InChIKey of [(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate?
The InChIKey is MNNHDRRRDURWII-UJSZVKLGSA-N. The full InChI is InChI=1S/C51H78O13/c1-15-41(21-19-17-18-20-32(5)49(61-40(13)54)50(14)48(57)33(6)29-58-50)23-24-43-36(9)47(62-45(56)25-22-31(4)46(60-39(12)53)35(8)42(55)16-2)37(10)51(63-43)27-26-30(3)44(64-51)28-34(7)59-38(11)52/h17-19,21-22,25,29-32,34-37,41,43-44,46-47,49H,15-16,20,23-24,26-28H2,1-14H3/b18-17+,21-19+,25-22+/t30-,31-,32+,34+,35+,36+,37-,41-,43-,44-,46+,47+,49-,50-,51-/m0/s1.
What are the key properties of [(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate?
[(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate has a molecular weight of 899.17 g/mol, XLogP of 9.30, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R,8S,9R,10R,11S)-8-[(3R,4E,6E,9R,10S)-10-acetyloxy-10-[(2R)-2,4-dimethyl-3-oxofuran-2-yl]-3-ethyl-9-methyldeca-4,6-dienyl]-2-[(2R)-2-acetyloxypropyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] (E,4S,5R,6S)-5-acetyloxy-4,6-dimethyl-7-oxonon-2-enoate is sourced from PubChem (CID 171342605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).