[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate

C43H64O17 — CID 10102071

IUPAC[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate
SMILESCCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C/[C@H]3C/C(=C\C(=O)OC)C[C@@H](C[C@](O)(O2)C1(C)C)O3
InChIInChI=1S/C43H64O17/c1-10-11-35(47)58-34-22-31-19-28(46)20-38(50)57-33(24(2)44)21-30-17-27(18-37(49)54-9)39(55-25(3)45)43(52,60-30)40(4,5)13-12-29-14-26(16-36(48)53-8)15-32(56-29)23-42(51,59-31)41(34,6)7/h12-13,16,18,24,28-34,39,44,46,51-52H,10-11,14-15,17,19-23H2,1-9H3/b13-12+,26-16+,27-18+/t24-,28-,29+,30+,31-,32+,33-,34+,39+,42+,43-/m1/s1
InChIKeyCOKSHECSBQOSFI-NZCKTZNVSA-N
MW852.97 g/mol
LogP3.17
Rot. Bonds7

About [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate

[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate (PubChem CID 10102071) has the molecular formula C43H64O17 and a molecular weight of 852.97 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate.

Molecular Properties

Compound Name[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate
PubChem CID10102071
Molecular FormulaC43H64O17
Molecular Weight852.97 g/mol
Exact Mass852.41
IUPAC Name[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate
SMILESCCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C/[C@H]3C/C(=C\C(=O)OC)C[C@@H](C[C@](O)(O2)C1(C)C)O3
InChIInChI=1S/C43H64O17/c1-10-11-35(47)58-34-22-31-19-28(46)20-38(50)57-33(24(2)44)21-30-17-27(18-37(49)54-9)39(55-25(3)45)43(52,60-30)40(4,5)13-12-29-14-26(16-36(48)53-8)15-32(56-29)23-42(51,59-31)41(34,6)7/h12-13,16,18,24,28-34,39,44,46,51-52H,10-11,14-15,17,19-23H2,1-9H3/b13-12+,26-16+,27-18+/t24-,28-,29+,30+,31-,32+,33-,34+,39+,42+,43-/m1/s1
InChIKeyCOKSHECSBQOSFI-NZCKTZNVSA-N
XLogP3.17
TPSA240.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.97
LogP ≤ 53.17
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,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate?
The IUPAC name of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate (CID 10102071) is [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate.
What is the SMILES notation for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate?
The canonical SMILES for [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate is CCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)/C=C/[C@H]3C/C(=C\C(=O)OC)C[C@@H](C[C@](O)(O2)C1(C)C)O3.
What is the InChIKey of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate?
The InChIKey is COKSHECSBQOSFI-NZCKTZNVSA-N. The full InChI is InChI=1S/C43H64O17/c1-10-11-35(47)58-34-22-31-19-28(46)20-38(50)57-33(24(2)44)21-30-17-27(18-37(49)54-9)39(55-25(3)45)43(52,60-30)40(4,5)13-12-29-14-26(16-36(48)53-8)15-32(56-29)23-42(51,59-31)41(34,6)7/h12-13,16,18,24,28-34,39,44,46,51-52H,10-11,14-15,17,19-23H2,1-9H3/b13-12+,26-16+,27-18+/t24-,28-,29+,30+,31-,32+,33-,34+,39+,42+,43-/m1/s1.
What are the key properties of [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate?
[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate has a molecular weight of 852.97 g/mol, XLogP of 3.17, 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,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-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] butanoate is sourced from PubChem (CID 10102071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).