[(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate

C46H70O17 — CID 5384665

IUPAC[(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate
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)CC(C)C)C(C)(C)[C@](O)(C[C@@H]4C/C(=C\C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C46H70O17/c1-11-12-37(49)61-42-29(20-39(51)57-10)19-32-23-35(27(4)47)59-41(53)22-30(48)21-33-24-36(60-40(52)15-26(2)3)44(7,8)45(54,62-33)25-34-17-28(18-38(50)56-9)16-31(58-34)13-14-43(5,6)46(42,55)63-32/h13-14,18,20,26-27,30-36,42,47-48,54-55H,11-12,15-17,19,21-25H2,1-10H3/b14-13+,28-18-,29-20+/t27-,30-,31+,32+,33-,34+,35-,36+,42+,45+,46-/m1/s1
InChIKeyOUVYQBNLDHLZNW-XLMAGYEKSA-N
MW895.05 g/mol
LogP4.19
Rot. Bonds9

About [(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate

[(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate (PubChem CID 5384665) has the molecular formula C46H70O17 and a molecular weight of 895.05 g/mol. Its IUPAC name is [(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate
PubChem CID5384665
Molecular FormulaC46H70O17
Molecular Weight895.05 g/mol
Exact Mass894.46
IUPAC Name[(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate
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)CC(C)C)C(C)(C)[C@](O)(C[C@@H]4C/C(=C\C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C46H70O17/c1-11-12-37(49)61-42-29(20-39(51)57-10)19-32-23-35(27(4)47)59-41(53)22-30(48)21-33-24-36(60-40(52)15-26(2)3)44(7,8)45(54,62-33)25-34-17-28(18-38(50)56-9)16-31(58-34)13-14-43(5,6)46(42,55)63-32/h13-14,18,20,26-27,30-36,42,47-48,54-55H,11-12,15-17,19,21-25H2,1-10H3/b14-13+,28-18-,29-20+/t27-,30-,31+,32+,33-,34+,35-,36+,42+,45+,46-/m1/s1
InChIKeyOUVYQBNLDHLZNW-XLMAGYEKSA-N
XLogP4.19
TPSA240.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.05
LogP ≤ 54.19
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,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate?
The IUPAC name of [(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate (CID 5384665) is [(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate 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)CC(C)C)C(C)(C)[C@](O)(C[C@@H]4C/C(=C\C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3.
What is the InChIKey of [(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate?
The InChIKey is OUVYQBNLDHLZNW-XLMAGYEKSA-N. The full InChI is InChI=1S/C46H70O17/c1-11-12-37(49)61-42-29(20-39(51)57-10)19-32-23-35(27(4)47)59-41(53)22-30(48)21-33-24-36(60-40(52)15-26(2)3)44(7,8)45(54,62-33)25-34-17-28(18-38(50)56-9)16-31(58-34)13-14-43(5,6)46(42,55)63-32/h13-14,18,20,26-27,30-36,42,47-48,54-55H,11-12,15-17,19,21-25H2,1-10H3/b14-13+,28-18-,29-20+/t27-,30-,31+,32+,33-,34+,35-,36+,42+,45+,46-/m1/s1.
What are the key properties of [(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate?
[(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate has a molecular weight of 895.05 g/mol, XLogP of 4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5E,7R,8E,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)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate is sourced from PubChem (CID 5384665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).