[(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate

C43H62O16 — CID 102475676

IUPAC[(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(=O)c4ccco4)C[C@H](C[C@@H]4CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C43H62O16/c1-5-6-7-8-9-12-36(46)58-40-27(19-37(47)51-4)18-33-25-34(26-44)55-38(48)21-28(45)20-30-23-32(57-41(49)35-11-10-16-52-35)24-31(54-30)22-29-14-17-53-39(56-29)13-15-42(2,3)43(40,50)59-33/h10-11,13,15-16,19,28-34,39-40,44-45,50H,5-9,12,14,17-18,20-26H2,1-4H3/b15-13-,27-19+/t28-,29+,30-,31+,32+,33+,34-,39+,40+,43-/m1/s1
InChIKeyBHUGCYTUFIPOFV-BRLFSFGESA-N
MW834.95 g/mol
LogP4.75
Rot. Bonds11

About [(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate

[(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate (PubChem CID 102475676) has the molecular formula C43H62O16 and a molecular weight of 834.95 g/mol. Its IUPAC name is [(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate
PubChem CID102475676
Molecular FormulaC43H62O16
Molecular Weight834.95 g/mol
Exact Mass834.40
IUPAC Name[(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(=O)c4ccco4)C[C@H](C[C@@H]4CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C43H62O16/c1-5-6-7-8-9-12-36(46)58-40-27(19-37(47)51-4)18-33-25-34(26-44)55-38(48)21-28(45)20-30-23-32(57-41(49)35-11-10-16-52-35)24-31(54-30)22-29-14-17-53-39(56-29)13-15-42(2,3)43(40,50)59-33/h10-11,13,15-16,19,28-34,39-40,44-45,50H,5-9,12,14,17-18,20-26H2,1-4H3/b15-13-,27-19+/t28-,29+,30-,31+,32+,33+,34-,39+,40+,43-/m1/s1
InChIKeyBHUGCYTUFIPOFV-BRLFSFGESA-N
XLogP4.75
TPSA215.95 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.95
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate?
The IUPAC name of [(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate (CID 102475676) is [(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate.
What is the SMILES notation for [(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate?
The canonical SMILES for [(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(=O)c4ccco4)C[C@H](C[C@@H]4CCO[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3.
What is the InChIKey of [(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate?
The InChIKey is BHUGCYTUFIPOFV-BRLFSFGESA-N. The full InChI is InChI=1S/C43H62O16/c1-5-6-7-8-9-12-36(46)58-40-27(19-37(47)51-4)18-33-25-34(26-44)55-38(48)21-28(45)20-30-23-32(57-41(49)35-11-10-16-52-35)24-31(54-30)22-29-14-17-53-39(56-29)13-15-42(2,3)43(40,50)59-33/h10-11,13,15-16,19,28-34,39-40,44-45,50H,5-9,12,14,17-18,20-26H2,1-4H3/b15-13-,27-19+/t28-,29+,30-,31+,32+,33+,34-,39+,40+,43-/m1/s1.
What are the key properties of [(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate?
[(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate has a molecular weight of 834.95 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-12-octanoyloxy-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] furan-2-carboxylate is sourced from PubChem (CID 102475676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).