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

C46H70O16 — CID 44559900

IUPAC[(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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](C)[C@H]1C[C@@H]2C/C(=C/C(=O)OC)C[C@@](O)(O2)C(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O1)C[C@H](OC(=O)C(C)(C)C)C3(C)C)O2
InChIInChI=1S/C46H70O16/c1-12-13-37(48)57-27(2)35-23-32-18-29(20-39(50)56-11)25-45(53,61-32)43(6,7)15-14-31-16-28(19-38(49)55-10)17-34(58-31)26-46(54)44(8,9)36(60-41(52)42(3,4)5)24-33(62-46)21-30(47)22-40(51)59-35/h14-15,19-20,27,30-36,47,53-54H,12-13,16-18,21-26H2,1-11H3/b15-14+,28-19+,29-20-/t27-,30-,31+,32+,33-,34+,35-,36+,45-,46+/m1/s1
InChIKeyVOVMVLHYONASNA-BIAGIDITSA-N
MW879.05 g/mol
LogP5.22
Rot. Bonds7

About [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate (PubChem CID 44559900) has the molecular formula C46H70O16 and a molecular weight of 879.05 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate
PubChem CID44559900
Molecular FormulaC46H70O16
Molecular Weight879.05 g/mol
Exact Mass878.47
IUPAC Name[(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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](C)[C@H]1C[C@@H]2C/C(=C/C(=O)OC)C[C@@](O)(O2)C(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O1)C[C@H](OC(=O)C(C)(C)C)C3(C)C)O2
InChIInChI=1S/C46H70O16/c1-12-13-37(48)57-27(2)35-23-32-18-29(20-39(50)56-11)25-45(53,61-32)43(6,7)15-14-31-16-28(19-38(49)55-10)17-34(58-31)26-46(54)44(8,9)36(60-41(52)42(3,4)5)24-33(62-46)21-30(47)22-40(51)59-35/h14-15,19-20,27,30-36,47,53-54H,12-13,16-18,21-26H2,1-11H3/b15-14+,28-19+,29-20-/t27-,30-,31+,32+,33-,34+,35-,36+,45-,46+/m1/s1
InChIKeyVOVMVLHYONASNA-BIAGIDITSA-N
XLogP5.22
TPSA219.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.05
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate (CID 44559900) is [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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](C)[C@H]1C[C@@H]2C/C(=C/C(=O)OC)C[C@@](O)(O2)C(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O1)C[C@H](OC(=O)C(C)(C)C)C3(C)C)O2.
What is the InChIKey of [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 VOVMVLHYONASNA-BIAGIDITSA-N. The full InChI is InChI=1S/C46H70O16/c1-12-13-37(48)57-27(2)35-23-32-18-29(20-39(50)56-11)25-45(53,61-32)43(6,7)15-14-31-16-28(19-38(49)55-10)17-34(58-31)26-46(54)44(8,9)36(60-41(52)42(3,4)5)24-33(62-46)21-30(47)22-40(51)59-35/h14-15,19-20,27,30-36,47,53-54H,12-13,16-18,21-26H2,1-11H3/b15-14+,28-19+,29-20-/t27-,30-,31+,32+,33-,34+,35-,36+,45-,46+/m1/s1.
What are the key properties of [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 879.05 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-butanoyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-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 44559900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).