[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate

C27H30N2O6 — CID 118727758

IUPAC[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate
SMILESC=C1[C@H]2C[C@@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@]5(O)C[C@]3([C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]7[C@H]2O
InChIInChI=1S/C27H30N2O6/c1-13-16-10-17-20-25-9-3-8-24(2)12-28(20)27(32,23(24)25)11-26(17,19(25)18(16)30)21(13)35-22(31)14-4-6-15(7-5-14)29(33)34/h4-7,16-21,23,30,32H,1,3,8-12H2,2H3/t16-,17-,18+,19+,20?,21-,23-,24+,25+,26-,27+/m1/s1
InChIKeyJRQWMJGTCKDSNA-SUEQITLSSA-N
MW478.55 g/mol
LogP2.89
Rot. Bonds3

About [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate

[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate (PubChem CID 118727758) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate
PubChem CID118727758
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate
SMILESC=C1[C@H]2C[C@@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@]5(O)C[C@]3([C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]7[C@H]2O
InChIInChI=1S/C27H30N2O6/c1-13-16-10-17-20-25-9-3-8-24(2)12-28(20)27(32,23(24)25)11-26(17,19(25)18(16)30)21(13)35-22(31)14-4-6-15(7-5-14)29(33)34/h4-7,16-21,23,30,32H,1,3,8-12H2,2H3/t16-,17-,18+,19+,20?,21-,23-,24+,25+,26-,27+/m1/s1
InChIKeyJRQWMJGTCKDSNA-SUEQITLSSA-N
XLogP2.89
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate with MolForge

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Related Compounds

[(3S,5R,11R,13S,16R,17R,18S,19S)-13,19-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 135886591
[(1S,3S,5R,8R,9S,11R,13R,14R,16S,17R,18S,19S)-13,19-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 162910631
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2,2-dimethylpropanoate
CID 101028051
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(4-oxospiro[4.4]nonan-3-yl) 4-nitrobenzoate
CID 15183755
[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 591303
[(1R,6R,8S,10R,13R)-9-oxatetracyclo[6.3.2.01,6.06,10]tridecan-13-yl] 4-nitrobenzoate
CID 98555221
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
[(1S,6S,11R)-11-tricyclo[4.4.2.01,6]dodec-3-enyl] 4-nitrobenzoate
CID 100895315
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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate?
The IUPAC name of [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate (CID 118727758) is [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate?
The canonical SMILES for [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate is C=C1[C@H]2C[C@@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@]5(O)C[C@]3([C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]7[C@H]2O.
What is the InChIKey of [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate?
The InChIKey is JRQWMJGTCKDSNA-SUEQITLSSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-13-16-10-17-20-25-9-3-8-24(2)12-28(20)27(32,23(24)25)11-26(17,19(25)18(16)30)21(13)35-22(31)14-4-6-15(7-5-14)29(33)34/h4-7,16-21,23,30,32H,1,3,8-12H2,2H3/t16-,17-,18+,19+,20?,21-,23-,24+,25+,26-,27+/m1/s1.
What are the key properties of [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate?
[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate has a molecular weight of 478.55 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate is sourced from PubChem (CID 118727758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).