[(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate

C33H45NO8 — CID 177421603

IUPAC[(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C[C@@]23C[C@H](OC(C)=O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@@]46[C@@H]2[C@H](OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]3[C@H]6N(C)C5
InChIInChI=1S/C33H45NO8/c1-9-16(3)28(37)41-24-22-18(5)11-31-14-21(40-19(6)35)33(39)30(7)12-20(36)13-32(33,27(23(22)31)34(8)15-30)26(31)25(24)42-29(38)17(4)10-2/h9-10,20-27,36,39H,5,11-15H2,1-4,6-8H3/b16-9+,17-10+/t20-,21-,22-,23+,24+,25+,26+,27+,30-,31-,32-,33-/m0/s1
InChIKeyMRFJQLYJXYQSSK-PEBQWULUSA-N
MW583.72 g/mol
LogP3.09
Rot. Bonds5

About [(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate

[(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate (PubChem CID 177421603) has the molecular formula C33H45NO8 and a molecular weight of 583.72 g/mol. Its IUPAC name is [(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate
PubChem CID177421603
Molecular FormulaC33H45NO8
Molecular Weight583.72 g/mol
Exact Mass583.31
IUPAC Name[(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C[C@@]23C[C@H](OC(C)=O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@@]46[C@@H]2[C@H](OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]3[C@H]6N(C)C5
InChIInChI=1S/C33H45NO8/c1-9-16(3)28(37)41-24-22-18(5)11-31-14-21(40-19(6)35)33(39)30(7)12-20(36)13-32(33,27(23(22)31)34(8)15-30)26(31)25(24)42-29(38)17(4)10-2/h9-10,20-27,36,39H,5,11-15H2,1-4,6-8H3/b16-9+,17-10+/t20-,21-,22-,23+,24+,25+,26+,27+,30-,31-,32-,33-/m0/s1
InChIKeyMRFJQLYJXYQSSK-PEBQWULUSA-N
XLogP3.09
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.72
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoroacetic acid;[(1S,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-3,4,7-trihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate
CID 127028647
[(1S,2R,3S,4S,5S,7S,9S,13S,14R,15R,16S,17R)-2,3,4,7-tetrahydroxy-9,11-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-16-yl] (E)-4-hydroxy-2-methylbut-2-enoate;2,2,2-trifluoroacetic acid
CID 127025180
[(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate
CID 163106408
[(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate
CID 172883498
[(1S,3S,8S,9R,10R,11R,14R,16S,17R,18S,19R)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azoniaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
CID 11947323
[(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate
CID 45105886
[(1R,3R,5R,8S,9S,10R,11S,14R,16S,17S,18S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
CID 124524894
[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 162982236
[(1R,5R,8R,9R,11S,14S,16R,17R,18S,19R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
CID 163096241
[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 163189224
[(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 100984364
[2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
CID 163106360

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate (CID 177421603) is [(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate is C=C1C[C@@]23C[C@H](OC(C)=O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@@]46[C@@H]2[C@H](OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]3[C@H]6N(C)C5.
What is the InChIKey of [(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate?
The InChIKey is MRFJQLYJXYQSSK-PEBQWULUSA-N. The full InChI is InChI=1S/C33H45NO8/c1-9-16(3)28(37)41-24-22-18(5)11-31-14-21(40-19(6)35)33(39)30(7)12-20(36)13-32(33,27(23(22)31)34(8)15-30)26(31)25(24)42-29(38)17(4)10-2/h9-10,20-27,36,39H,5,11-15H2,1-4,6-8H3/b16-9+,17-10+/t20-,21-,22-,23+,24+,25+,26+,27+,30-,31-,32-,33-/m0/s1.
What are the key properties of [(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate?
[(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate has a molecular weight of 583.72 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 177421603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).