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

C42H64O15 — CID 163007525

IUPAC[(1S,3S,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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
SMILESCOC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@@H](O)CC(=O)O[C@@H]([C@H](C)O)C[C@H]4C/C(=C/C(=O)OC)C[C@@](O)(O4)C(C)(C)/C=C/[C@H](C1)O2)C[C@@H](OC(=O)CC(C)C)C3(C)C
InChIInChI=1S/C42H64O15/c1-24(2)12-37(47)55-34-21-31-18-28(44)19-38(48)54-33(25(3)43)20-30-15-27(17-36(46)52-9)22-41(49,56-30)39(4,5)11-10-29-13-26(16-35(45)51-8)14-32(53-29)23-42(50,57-31)40(34,6)7/h10-11,16-17,24-25,28-34,43-44,49-50H,12-15,18-23H2,1-9H3/b11-10+,26-16+,27-17-/t25-,28+,29+,30+,31-,32-,33+,34+,41+,42-/m0/s1
InChIKeyASKILCNAKQELBN-SXYUBLFUSA-N
MW808.96 g/mol
LogP3.87
Rot. Bonds6

About [(1S,3S,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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 163007525) has the molecular formula C42H64O15 and a molecular weight of 808.96 g/mol. Its IUPAC name is [(1S,3S,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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 CID163007525
Molecular FormulaC42H64O15
Molecular Weight808.96 g/mol
Exact Mass808.42
IUPAC Name[(1S,3S,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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
SMILESCOC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@@H](O)CC(=O)O[C@@H]([C@H](C)O)C[C@H]4C/C(=C/C(=O)OC)C[C@@](O)(O4)C(C)(C)/C=C/[C@H](C1)O2)C[C@@H](OC(=O)CC(C)C)C3(C)C
InChIInChI=1S/C42H64O15/c1-24(2)12-37(47)55-34-21-31-18-28(44)19-38(48)54-33(25(3)43)20-30-15-27(17-36(46)52-9)22-41(49,56-30)39(4,5)11-10-29-13-26(16-35(45)51-8)14-32(53-29)23-42(50,57-31)40(34,6)7/h10-11,16-17,24-25,28-34,43-44,49-50H,12-15,18-23H2,1-9H3/b11-10+,26-16+,27-17-/t25-,28+,29+,30+,31-,32-,33+,34+,41+,42-/m0/s1
InChIKeyASKILCNAKQELBN-SXYUBLFUSA-N
XLogP3.87
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.96
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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 163007525) is [(1S,3S,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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 COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@@H](C[C@@H](O)CC(=O)O[C@@H]([C@H](C)O)C[C@H]4C/C(=C/C(=O)OC)C[C@@](O)(O4)C(C)(C)/C=C/[C@H](C1)O2)C[C@@H](OC(=O)CC(C)C)C3(C)C.
What is the InChIKey of [(1S,3S,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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 ASKILCNAKQELBN-SXYUBLFUSA-N. The full InChI is InChI=1S/C42H64O15/c1-24(2)12-37(47)55-34-21-31-18-28(44)19-38(48)54-33(25(3)43)20-30-15-27(17-36(46)52-9)22-41(49,56-30)39(4,5)11-10-29-13-26(16-35(45)51-8)14-32(53-29)23-42(50,57-31)40(34,6)7/h10-11,16-17,24-25,28-34,43-44,49-50H,12-15,18-23H2,1-9H3/b11-10+,26-16+,27-17-/t25-,28+,29+,30+,31-,32-,33+,34+,41+,42-/m0/s1.
What are the key properties of [(1S,3S,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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 808.96 g/mol, XLogP of 3.87, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5Z,7S,8E,11R,13Z,15R,17R,21R,23S,25R)-1,11,21-trihydroxy-17-[(1S)-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 163007525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).