[(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate

C27H31NO4 — CID 138402287

IUPAC[(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
SMILESC=C1CC23[C@@H]4C(OC(=O)c5ccccc5)[C@H]1C[C@H]2C12C(O)CC[C@@]5(C)CN(C41)[C@H]([C@H]3O)[C@@H]25
InChIInChI=1S/C27H31NO4/c1-13-11-26-16-10-15(13)20(32-24(31)14-6-4-3-5-7-14)18(26)22-27(16)17(29)8-9-25(2)12-28(22)19(21(25)27)23(26)30/h3-7,15-23,29-30H,1,8-12H2,2H3/t15-,16+,17?,18+,19-,20?,21+,22?,23+,25-,26?,27?/m0/s1
InChIKeyPVXMEZPXMNKCAW-UHKFPBKBSA-N
MW433.55 g/mol
LogP2.63
Rot. Bonds2

About [(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate

[(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate (PubChem CID 138402287) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is [(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate.

Molecular Properties

Compound Name[(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
PubChem CID138402287
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name[(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
SMILESC=C1CC23[C@@H]4C(OC(=O)c5ccccc5)[C@H]1C[C@H]2C12C(O)CC[C@@]5(C)CN(C41)[C@H]([C@H]3O)[C@@H]25
InChIInChI=1S/C27H31NO4/c1-13-11-26-16-10-15(13)20(32-24(31)14-6-4-3-5-7-14)18(26)22-27(16)17(29)8-9-25(2)12-28(22)19(21(25)27)23(26)30/h3-7,15-23,29-30H,1,8-12H2,2H3/t15-,16+,17?,18+,19-,20?,21+,22?,23+,25-,26?,27?/m0/s1
InChIKeyPVXMEZPXMNKCAW-UHKFPBKBSA-N
XLogP2.63
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate with MolForge

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Related Compounds

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CID 10504300
[(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-7-benzoyloxy-11-ethyl-16-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate
CID 101032507
[(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
[(1R,2R,4S,5R,7R,8R,9R,10R,13S,16S,17R)-7-benzoyloxy-11-ethyl-4-hydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-yl] benzoate
CID 163078985
[(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
[(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
[(1S,5R,8R,9S,11R,13R,14S,15S,16R,17R,18S,19R)-13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
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(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
(5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate
CID 170674318
[(1S,5R,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-(trifluoromethyl)benzoate
CID 118727737
[(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-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
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Frequently Asked Questions

What is the IUPAC name of [(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate?
The IUPAC name of [(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate (CID 138402287) is [(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate.
What is the SMILES notation for [(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate?
The canonical SMILES for [(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate is C=C1CC23[C@@H]4C(OC(=O)c5ccccc5)[C@H]1C[C@H]2C12C(O)CC[C@@]5(C)CN(C41)[C@H]([C@H]3O)[C@@H]25.
What is the InChIKey of [(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate?
The InChIKey is PVXMEZPXMNKCAW-UHKFPBKBSA-N. The full InChI is InChI=1S/C27H31NO4/c1-13-11-26-16-10-15(13)20(32-24(31)14-6-4-3-5-7-14)18(26)22-27(16)17(29)8-9-25(2)12-28(22)19(21(25)27)23(26)30/h3-7,15-23,29-30H,1,8-12H2,2H3/t15-,16+,17?,18+,19-,20?,21+,22?,23+,25-,26?,27?/m0/s1.
What are the key properties of [(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate?
[(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate has a molecular weight of 433.55 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate is sourced from PubChem (CID 138402287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).