(1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one

C22H29NO3 — CID 126422550

IUPAC(1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one
SMILESC=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H](CC2=O)[C@@]12[C@@H]4CC[C@@]5(C)[C@H](O4)N(CC)[C@@H]1[C@@H]3C[C@H]52
InChIInChI=1S/C22H29NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-12,14-19,25H,2,4-9H2,1,3H3/t11-,12+,14-,15-,16+,17-,18-,19+,20-,21+,22+/m1/s1
InChIKeyYSSPOBAEOOLGAT-LDYXJQFVSA-N
MW355.48 g/mol
LogP2.36
Rot. Bonds1

About (1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one

(1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one (PubChem CID 126422550) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one.

Molecular Properties

Compound Name(1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one
PubChem CID126422550
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one
SMILESC=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H](CC2=O)[C@@]12[C@@H]4CC[C@@]5(C)[C@H](O4)N(CC)[C@@H]1[C@@H]3C[C@H]52
InChIInChI=1S/C22H29NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-12,14-19,25H,2,4-9H2,1,3H3/t11-,12+,14-,15-,16+,17-,18-,19+,20-,21+,22+/m1/s1
InChIKeyYSSPOBAEOOLGAT-LDYXJQFVSA-N
XLogP2.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one with MolForge

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Related Compounds

(5R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one
CID 5321389
(1R,2R,4S,5R,8S,10R,12R,13S,14R,16R,17R,19R)-11-ethyl-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosane-16,19-diol
CID 162983526
(1R,2S,5S,7R,8S,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 162847154
(2R,5R,7R,8R,9S,10S,13R,16S)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 171363559
(2R,5R,7R,8R,9S,13R,16S)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 122173213
(5R,7R,8R,9S,10S,13R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 21152731
(1R,2S,5R,7R,8S,9R,10S,13R,16R,17S)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 124868254
(9R,13R,17R)-11-ethyl-7-hydroxy-16-methoxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 155930174
(1R,2R,7R,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 100930479
(1R,2R,5R,7R,8R,9R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 44891369
(1R,2R,5R,7R,8R,9R,10S,11R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one
CID 124867991
[(1R,2S,5R,7R,8S,9R,10S,13R,16S,17R)-7-acetyloxy-11-ethyl-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-yl] acetate
CID 98483065

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one?
The IUPAC name of (1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one (CID 126422550) is (1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one.
What is the SMILES notation for (1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one?
The canonical SMILES for (1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one is C=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H](CC2=O)[C@@]12[C@@H]4CC[C@@]5(C)[C@H](O4)N(CC)[C@@H]1[C@@H]3C[C@H]52.
What is the InChIKey of (1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one?
The InChIKey is YSSPOBAEOOLGAT-LDYXJQFVSA-N. The full InChI is InChI=1S/C22H29NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-12,14-19,25H,2,4-9H2,1,3H3/t11-,12+,14-,15-,16+,17-,18-,19+,20-,21+,22+/m1/s1.
What are the key properties of (1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one?
(1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one has a molecular weight of 355.48 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,8S,10S,12R,13S,14R,17R,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one is sourced from PubChem (CID 126422550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).