[(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate

C45H68O17 — CID 122179255

IUPAC[(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate
SMILESCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(=O)C(C)(C)C)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/[C@H](C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C45H68O17/c1-11-12-36(48)60-40-28(19-38(50)56-10)18-31-22-34(26(3)46)58-39(51)21-29(47)20-32-23-35(59-41(52)42(4,5)6)43(7,8)44(53,61-32)24-33-16-27(17-37(49)55-9)15-30(57-33)14-13-25(2)45(40,54)62-31/h13-14,17,19,25-26,29-35,40,46-47,53-54H,11-12,15-16,18,20-24H2,1-10H3/b14-13+,27-17+,28-19+/t25-,26+,29+,30-,31-,32+,33-,34+,35-,40-,44-,45-/m0/s1
InChIKeyYWAYJSRVJKNLGN-YVTGLSGCSA-N
MW881.02 g/mol
LogP3.80
Rot. Bonds7

About [(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate

[(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate (PubChem CID 122179255) has the molecular formula C45H68O17 and a molecular weight of 881.02 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate
PubChem CID122179255
Molecular FormulaC45H68O17
Molecular Weight881.02 g/mol
Exact Mass880.45
IUPAC Name[(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate
SMILESCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(=O)C(C)(C)C)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/[C@H](C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C45H68O17/c1-11-12-36(48)60-40-28(19-38(50)56-10)18-31-22-34(26(3)46)58-39(51)21-29(47)20-32-23-35(59-41(52)42(4,5)6)43(7,8)44(53,61-32)24-33-16-27(17-37(49)55-9)15-30(57-33)14-13-25(2)45(40,54)62-31/h13-14,17,19,25-26,29-35,40,46-47,53-54H,11-12,15-16,18,20-24H2,1-10H3/b14-13+,27-17+,28-19+/t25-,26+,29+,30-,31-,32+,33-,34+,35-,40-,44-,45-/m0/s1
InChIKeyYWAYJSRVJKNLGN-YVTGLSGCSA-N
XLogP3.80
TPSA240.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.02
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate (CID 122179255) is [(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate is CCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(=O)C(C)(C)C)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/[C@H](C)[C@]1(O)O2)O4)O3.
What is the InChIKey of [(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate?
The InChIKey is YWAYJSRVJKNLGN-YVTGLSGCSA-N. The full InChI is InChI=1S/C45H68O17/c1-11-12-36(48)60-40-28(19-38(50)56-10)18-31-22-34(26(3)46)58-39(51)21-29(47)20-32-23-35(59-41(52)42(4,5)6)43(7,8)44(53,61-32)24-33-16-27(17-37(49)55-9)15-30(57-33)14-13-25(2)45(40,54)62-31/h13-14,17,19,25-26,29-35,40,46-47,53-54H,11-12,15-16,18,20-24H2,1-10H3/b14-13+,27-17+,28-19+/t25-,26+,29+,30-,31-,32+,33-,34+,35-,40-,44-,45-/m0/s1.
What are the key properties of [(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate?
[(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate has a molecular weight of 881.02 g/mol, XLogP of 3.80, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5Z,7R,8E,10S,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,26,26-trimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 122179255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).