[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate

C42H65NO12 — CID 130359914

IUPAC[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate
SMILESC=C1C[C@@H]2C[C@@H]3CC(=C)C[C@H](/C=C\C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(=O)CCCCCN(C)C)C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@H](C1)O2)O3
InChIInChI=1S/C42H65NO12/c1-26-16-31-13-14-41(4,5)42(49)40(54-37(46)12-10-9-11-15-43(6)7)29(21-38(47)50-8)20-35(55-42)25-36(28(3)44)53-39(48)23-30(45)22-32-17-27(2)19-34(52-32)24-33(18-26)51-31/h13-14,21,28,30-36,40,44-45,49H,1-2,9-12,15-20,22-25H2,3-8H3/b14-13-,29-21+/t28-,30-,31+,32+,33+,34-,35+,36-,40+,42-/m1/s1
InChIKeyNBWHKFNETSRIBY-ARVUJPTMSA-N
MW775.98 g/mol
LogP4.61
Rot. Bonds9

About [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate

[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate (PubChem CID 130359914) has the molecular formula C42H65NO12 and a molecular weight of 775.98 g/mol. Its IUPAC name is [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate.

Molecular Properties

Compound Name[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate
PubChem CID130359914
Molecular FormulaC42H65NO12
Molecular Weight775.98 g/mol
Exact Mass775.45
IUPAC Name[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate
SMILESC=C1C[C@@H]2C[C@@H]3CC(=C)C[C@H](/C=C\C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(=O)CCCCCN(C)C)C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@H](C1)O2)O3
InChIInChI=1S/C42H65NO12/c1-26-16-31-13-14-41(4,5)42(49)40(54-37(46)12-10-9-11-15-43(6)7)29(21-38(47)50-8)20-35(55-42)25-36(28(3)44)53-39(48)23-30(45)22-32-17-27(2)19-34(52-32)24-33(18-26)51-31/h13-14,21,28,30-36,40,44-45,49H,1-2,9-12,15-20,22-25H2,3-8H3/b14-13-,29-21+/t28-,30-,31+,32+,33+,34-,35+,36-,40+,42-/m1/s1
InChIKeyNBWHKFNETSRIBY-ARVUJPTMSA-N
XLogP4.61
TPSA170.52 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.98
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate?
The IUPAC name of [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate (CID 130359914) is [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate.
What is the SMILES notation for [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate?
The canonical SMILES for [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate is C=C1C[C@@H]2C[C@@H]3CC(=C)C[C@H](/C=C\C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(=O)CCCCCN(C)C)C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@H](C1)O2)O3.
What is the InChIKey of [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate?
The InChIKey is NBWHKFNETSRIBY-ARVUJPTMSA-N. The full InChI is InChI=1S/C42H65NO12/c1-26-16-31-13-14-41(4,5)42(49)40(54-37(46)12-10-9-11-15-43(6)7)29(21-38(47)50-8)20-35(55-42)25-36(28(3)44)53-39(48)23-30(45)22-32-17-27(2)19-34(52-32)24-33(18-26)51-31/h13-14,21,28,30-36,40,44-45,49H,1-2,9-12,15-20,22-25H2,3-8H3/b14-13-,29-21+/t28-,30-,31+,32+,33+,34-,35+,36-,40+,42-/m1/s1.
What are the key properties of [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate?
[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate has a molecular weight of 775.98 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate is sourced from PubChem (CID 130359914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).