(4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate

C32H35NO9 — CID 14463123

IUPAC(4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate
SMILESC=C1CC23C(OC(C)=O)C4C5C(C)(C=O)CC(OC(=O)c6ccccc6)C(OC(C)=O)C56C(C2C(=O)C1C(O)C36)N4C
InChIInChI=1S/C32H35NO9/c1-14-11-31-20-22(37)19(14)23(38)25(31)32-24(21(33(5)26(20)32)28(31)41-16(3)36)30(4,13-34)12-18(27(32)40-15(2)35)42-29(39)17-9-7-6-8-10-17/h6-10,13,18-21,23-28,38H,1,11-12H2,2-5H3
InChIKeyREQUJTKBFQSUNF-UHFFFAOYSA-N
MW577.63 g/mol
LogP1.74
Rot. Bonds5

About (4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate

(4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate (PubChem CID 14463123) has the molecular formula C32H35NO9 and a molecular weight of 577.63 g/mol. Its IUPAC name is (4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate.

Molecular Properties

Compound Name(4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate
PubChem CID14463123
Molecular FormulaC32H35NO9
Molecular Weight577.63 g/mol
Exact Mass577.23
IUPAC Name(4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate
SMILESC=C1CC23C(OC(C)=O)C4C5C(C)(C=O)CC(OC(=O)c6ccccc6)C(OC(C)=O)C56C(C2C(=O)C1C(O)C36)N4C
InChIInChI=1S/C32H35NO9/c1-14-11-31-20-22(37)19(14)23(38)25(31)32-24(21(33(5)26(20)32)28(31)41-16(3)36)30(4,13-34)12-18(27(32)40-15(2)35)42-29(39)17-9-7-6-8-10-17/h6-10,13,18-21,23-28,38H,1,11-12H2,2-5H3
InChIKeyREQUJTKBFQSUNF-UHFFFAOYSA-N
XLogP1.74
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3S,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
CID 163106197
(4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate
CID 72809453
[(1R,2S,3R,4S,5R,6R,7S,8S,9S,11S,12R,14R,16S,17S,18S)-4,6,18-triacetyloxy-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
CID 25210136
[(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate
CID 163086916
[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7-acetyloxy-5-benzoyloxy-2-ethenyl-6,10,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 10919284
[(2S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 101239984
[(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate
CID 162924160
(13-acetyloxy-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl) benzoate
CID 14526621
[(1R,2S,3S,5R,8R,9S,11S,13R,14S,16S,17R,18S)-2-acetyloxy-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
CID 163025038
[(2S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-acetyloxy-5-benzoyloxy-2,6,7,10a-tetrahydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 102441648
[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
(2,9-diacetyloxy-7-ethenyl-3,5,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl) benzoate
CID 85343551

Frequently Asked Questions

What is the IUPAC name of (4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate?
The IUPAC name of (4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate (CID 14463123) is (4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate.
What is the SMILES notation for (4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate?
The canonical SMILES for (4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate is C=C1CC23C(OC(C)=O)C4C5C(C)(C=O)CC(OC(=O)c6ccccc6)C(OC(C)=O)C56C(C2C(=O)C1C(O)C36)N4C.
What is the InChIKey of (4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate?
The InChIKey is REQUJTKBFQSUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO9/c1-14-11-31-20-22(37)19(14)23(38)25(31)32-24(21(33(5)26(20)32)28(31)41-16(3)36)30(4,13-34)12-18(27(32)40-15(2)35)42-29(39)17-9-7-6-8-10-17/h6-10,13,18-21,23-28,38H,1,11-12H2,2-5H3.
What are the key properties of (4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate?
(4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate has a molecular weight of 577.63 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate is sourced from PubChem (CID 14463123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).